3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C15H16N6O2 — CID 56595558

IUPAC3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C15H16N6O2/c1-22-11-7-6-10(9-12(11)23-2)18-15-19-14(16)21(20-15)13-5-3-4-8-17-13/h3-9H,1-2H3,(H3,16,18,19,20)
InChIKeyVSNJCPXJAHKLRS-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.01
Rot. Bonds5

About 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56595558) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56595558
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C15H16N6O2/c1-22-11-7-6-10(9-12(11)23-2)18-15-19-14(16)21(20-15)13-5-3-4-8-17-13/h3-9H,1-2H3,(H3,16,18,19,20)
InChIKeyVSNJCPXJAHKLRS-UHFFFAOYSA-N
XLogP2.01
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56595558) is 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.
What is the InChIKey of 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is VSNJCPXJAHKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-22-11-7-6-10(9-12(11)23-2)18-15-19-14(16)21(20-15)13-5-3-4-8-17-13/h3-9H,1-2H3,(H3,16,18,19,20).
What are the key properties of 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 312.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).