3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine

C13H18N4OS — CID 977792

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(SCc2ccc(OC)cc2)n1N
InChIInChI=1S/C13H18N4OS/c1-3-4-12-15-16-13(17(12)14)19-9-10-5-7-11(18-2)8-6-10/h5-8H,3-4,9,14H2,1-2H3
InChIKeyXOLNQCYRRHXLJF-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.25
Rot. Bonds6

About 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine

3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (PubChem CID 977792) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
PubChem CID977792
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(SCc2ccc(OC)cc2)n1N
InChIInChI=1S/C13H18N4OS/c1-3-4-12-15-16-13(17(12)14)19-9-10-5-7-11(18-2)8-6-10/h5-8H,3-4,9,14H2,1-2H3
InChIKeyXOLNQCYRRHXLJF-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-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-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (CID 977792) is 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is CCCc1nnc(SCc2ccc(OC)cc2)n1N.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The InChIKey is XOLNQCYRRHXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-4-12-15-16-13(17(12)14)19-9-10-5-7-11(18-2)8-6-10/h5-8H,3-4,9,14H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine has a molecular weight of 278.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 977792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).