3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C10H12N4OS — CID 741327

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nncn2N)cc1
InChIInChI=1S/C10H12N4OS/c1-15-9-4-2-8(3-5-9)6-16-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3
InChIKeyMBHZFCFGNZPXEK-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.29
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 741327) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID741327
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nncn2N)cc1
InChIInChI=1S/C10H12N4OS/c1-15-9-4-2-8(3-5-9)6-16-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3
InChIKeyMBHZFCFGNZPXEK-UHFFFAOYSA-N
XLogP1.29
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 741327) is 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(CSc2nncn2N)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is MBHZFCFGNZPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-15-9-4-2-8(3-5-9)6-16-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 236.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 741327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).