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

C12H12N6OS — CID 652818

IUPAC3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(CSc3nncn3N)o2)cc1
InChIInChI=1S/C12H12N6OS/c1-8-2-4-9(5-3-8)11-16-15-10(19-11)6-20-12-17-14-7-18(12)13/h2-5,7H,6,13H2,1H3
InChIKeyDPHCQWAXKWTRBG-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.64
Rot. Bonds4

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

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 652818) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID652818
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(CSc3nncn3N)o2)cc1
InChIInChI=1S/C12H12N6OS/c1-8-2-4-9(5-3-8)11-16-15-10(19-11)6-20-12-17-14-7-18(12)13/h2-5,7H,6,13H2,1H3
InChIKeyDPHCQWAXKWTRBG-UHFFFAOYSA-N
XLogP1.64
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 652818) is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(CSc3nncn3N)o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is DPHCQWAXKWTRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-8-2-4-9(5-3-8)11-16-15-10(19-11)6-20-12-17-14-7-18(12)13/h2-5,7H,6,13H2,1H3.
What are the key properties of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 288.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 652818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).