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Summary Geometry Related PDB entries

CBT

Summary

Name:	N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
Formula:	C15 H13 Cl2 N5
Formal charge:	0
Formula weight:	334.203 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,N-bis(4-chlorobenzyl)-2H-tetrazol-5-amine
OpenEye OEToolkits	1.5.0	N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
SMILES	CACTVS	3.341	Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
InChI	InChI	1.03	InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
InChIKey	InChI	1.03	UOUXILZUBDIWQU-UHFFFAOYSA-N

218853

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