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Summary Geometry Related PDB entries

D67

Summary

Name:	2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C15 H12 F5 N5
Formal charge:	0
Formula weight:	357.281 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	1.7.2	2-[1,1-bis(fluoranyl)ethyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
InChI	InChI	1.03	InChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3
InChIKey	InChI	1.03	CUCVTDOXQYMYKL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
SMILES	CACTVS	3.370	Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)C(F)(F)F

221716

PDB entries from 2024-06-26

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