1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C17H19N5O3 — CID 10427414

IUPAC1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C17H19N5O3/c1-23-13-9-11(10-14(24-2)15(13)25-3)19-17-20-16(18)22(21-17)12-7-5-4-6-8-12/h4-10H,1-3H3,(H3,18,19,20,21)
InChIKeyJDDJYABYQSKLRI-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.62
Rot. Bonds6

About 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 10427414) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID10427414
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C17H19N5O3/c1-23-13-9-11(10-14(24-2)15(13)25-3)19-17-20-16(18)22(21-17)12-7-5-4-6-8-12/h4-10H,1-3H3,(H3,18,19,20,21)
InChIKeyJDDJYABYQSKLRI-UHFFFAOYSA-N
XLogP2.62
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,2,4-Triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 2314834
3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
CID 56595430
4-[5-Amino-3-(3,4-dimethoxy-phenylamino)-[1,2,4]triazol-1-yl]-benzonitrile
CID 56595552
3-[5-Amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
CID 56595553
1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595554
1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595556
3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
CID 56595557
N2-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 2730220
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259985
5-Phenyl-1-(3,4,5-trimethoxyphenyl)tetrazole
CID 56945646
1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595555
6-chloro-3-N-phenyl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 156017668

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 10427414) is 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is JDDJYABYQSKLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-23-13-9-11(10-14(24-2)15(13)25-3)19-17-20-16(18)22(21-17)12-7-5-4-6-8-12/h4-10H,1-3H3,(H3,18,19,20,21).
What are the key properties of 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 341.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 10427414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).