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Summary Geometry Related PDB entries

T4E

Summary

Name:	4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
Formula:	C15 H11 Cl N4 O
Formal charge:	0
Formula weight:	298.727 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
OpenEye OEToolkits	1.7.6	4-(3-azanyl-5-phenyl-1,2,4-triazin-6-yl)-2-chloranyl-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3cc(c1nnc(nc1c2ccccc2)N)ccc3O
InChI	InChI	1.03	InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
InChIKey	InChI	1.03	ZHUZHTHIEMXLRA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
SMILES	CACTVS	3.370	Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O

246704

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