3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C14H14N4OS — CID 663084

IUPAC3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(CSc2nnc(-c3ccco3)n2N)cc1
InChIInChI=1S/C14H14N4OS/c1-10-4-6-11(7-5-10)9-20-14-17-16-13(18(14)15)12-3-2-8-19-12/h2-8H,9,15H2,1H3
InChIKeyUDYCRAAARLUHJE-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.85
Rot. Bonds4

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

3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 663084) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID663084
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(CSc2nnc(-c3ccco3)n2N)cc1
InChIInChI=1S/C14H14N4OS/c1-10-4-6-11(7-5-10)9-20-14-17-16-13(18(14)15)12-3-2-8-19-12/h2-8H,9,15H2,1H3
InChIKeyUDYCRAAARLUHJE-UHFFFAOYSA-N
XLogP2.85
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 663084) is 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(CSc2nnc(-c3ccco3)n2N)cc1.
What is the InChIKey of 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is UDYCRAAARLUHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-10-4-6-11(7-5-10)9-20-14-17-16-13(18(14)15)12-3-2-8-19-12/h2-8H,9,15H2,1H3.
What are the key properties of 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 286.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 663084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).