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Summary Geometry Related PDB entries

T2A

Summary

Name:	5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
Formula:	C21 H21 N5 O3
Formal charge:	0
Formula weight:	391.423 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
OpenEye OEToolkits	1.5.0	5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(nn2c(c1)c(nc2c3ccccc3)C)Nc4cc(OC)c(OC)c(OC)c4
SMILES_CANONICAL	CACTVS	3.341	COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C21H21N5O3/c1-13-16-12-22-21(25-26(16)20(23-13)14-8-6-5-7-9-14)24-15-10-17(27-2)19(29-4)18(11-15)28-3/h5-12H,1-4H3,(H,24,25)
InChIKey	InChI	1.03	HOOQLZPFGONGJY-UHFFFAOYSA-N

250059

PDB entries from 2026-03-04

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