3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C12H12N6S — CID 40762809

IUPAC3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc(-n3cccn3)cc2)n[nH]1
InChIInChI=1S/C12H12N6S/c13-11-15-12(17-16-11)19-8-9-2-4-10(5-3-9)18-7-1-6-14-18/h1-7H,8H2,(H3,13,15,16,17)
InChIKeyVZDOOXORCCXYJJ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.86
Rot. Bonds4

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

3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 40762809) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID40762809
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc(-n3cccn3)cc2)n[nH]1
InChIInChI=1S/C12H12N6S/c13-11-15-12(17-16-11)19-8-9-2-4-10(5-3-9)18-7-1-6-14-18/h1-7H,8H2,(H3,13,15,16,17)
InChIKeyVZDOOXORCCXYJJ-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 40762809) is 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccc(-n3cccn3)cc2)n[nH]1.
What is the InChIKey of 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is VZDOOXORCCXYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c13-11-15-12(17-16-11)19-8-9-2-4-10(5-3-9)18-7-1-6-14-18/h1-7H,8H2,(H3,13,15,16,17).
What are the key properties of 3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 40762809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).