3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine

C9H11N5OS — CID 56772702

IUPAC3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCOc1cc(N)ccc1Sc1nncn1N
InChIInChI=1S/C9H11N5OS/c1-15-7-4-6(10)2-3-8(7)16-9-13-12-5-14(9)11/h2-5H,10-11H2,1H3
InChIKeyHKJVZZWBNKDFDT-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.73
Rot. Bonds3

About 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine

3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine (PubChem CID 56772702) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine
PubChem CID56772702
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCOc1cc(N)ccc1Sc1nncn1N
InChIInChI=1S/C9H11N5OS/c1-15-7-4-6(10)2-3-8(7)16-9-13-12-5-14(9)11/h2-5H,10-11H2,1H3
InChIKeyHKJVZZWBNKDFDT-UHFFFAOYSA-N
XLogP0.73
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine (CID 56772702) is 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine is COc1cc(N)ccc1Sc1nncn1N.
What is the InChIKey of 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is HKJVZZWBNKDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-15-7-4-6(10)2-3-8(7)16-9-13-12-5-14(9)11/h2-5H,10-11H2,1H3.
What are the key properties of 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine?
3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 237.29 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methoxyphenyl)sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).