3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C12H12N6S — CID 43213312

IUPAC3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cnn(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C12H12N6S/c13-11-15-12(17-16-11)19-8-9-6-14-18(7-9)10-4-2-1-3-5-10/h1-7H,8H2,(H3,13,15,16,17)
InChIKeyASNHIFUDPKRSDB-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.86
Rot. Bonds4

About 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 43213312) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID43213312
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cnn(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C12H12N6S/c13-11-15-12(17-16-11)19-8-9-6-14-18(7-9)10-4-2-1-3-5-10/h1-7H,8H2,(H3,13,15,16,17)
InChIKeyASNHIFUDPKRSDB-UHFFFAOYSA-N
XLogP1.86
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine 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-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 43213312) is 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2cnn(-c3ccccc3)c2)n[nH]1.
What is the InChIKey of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ASNHIFUDPKRSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c13-11-15-12(17-16-11)19-8-9-6-14-18(7-9)10-4-2-1-3-5-10/h1-7H,8H2,(H3,13,15,16,17).
What are the key properties of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 272.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 43213312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).