3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine

C9H11N5O — CID 2747532

IUPAC3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2n[nH]c(N)n2)cc1
InChIInChI=1S/C9H11N5O/c1-15-7-4-2-6(3-5-7)11-9-12-8(10)13-14-9/h2-5H,1H3,(H4,10,11,12,13,14)
InChIKeyXWQQALJEGKHYET-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.14
Rot. Bonds3

About 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 2747532) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID2747532
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2n[nH]c(N)n2)cc1
InChIInChI=1S/C9H11N5O/c1-15-7-4-2-6(3-5-7)11-9-12-8(10)13-14-9/h2-5H,1H3,(H4,10,11,12,13,14)
InChIKeyXWQQALJEGKHYET-UHFFFAOYSA-N
XLogP1.14
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 2747532) is 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XWQQALJEGKHYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-15-7-4-2-6(3-5-7)11-9-12-8(10)13-14-9/h2-5H,1H3,(H4,10,11,12,13,14).
What are the key properties of 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 205.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methoxyphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2747532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).