2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline

C16H16N4S — CID 68952923

IUPAC2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline
SMILESCc1cccc(N)c1-c1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C16H16N4S/c1-11-6-5-9-13(17)14(11)15-18-16(20-19-15)21-10-12-7-3-2-4-8-12/h2-9H,10,17H2,1H3,(H,18,19,20)
InChIKeyVXIJHJQIDOWJQB-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.65
Rot. Bonds4

About 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline

2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline (PubChem CID 68952923) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline
PubChem CID68952923
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline
SMILESCc1cccc(N)c1-c1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C16H16N4S/c1-11-6-5-9-13(17)14(11)15-18-16(20-19-15)21-10-12-7-3-2-4-8-12/h2-9H,10,17H2,1H3,(H,18,19,20)
InChIKeyVXIJHJQIDOWJQB-UHFFFAOYSA-N
XLogP3.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline 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 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline?
The IUPAC name of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline (CID 68952923) is 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline.
What is the SMILES notation for 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline?
The canonical SMILES for 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline is Cc1cccc(N)c1-c1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline?
The InChIKey is VXIJHJQIDOWJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-6-5-9-13(17)14(11)15-18-16(20-19-15)21-10-12-7-3-2-4-8-12/h2-9H,10,17H2,1H3,(H,18,19,20).
What are the key properties of 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline?
2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline has a molecular weight of 296.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-3-methylaniline is sourced from PubChem (CID 68952923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).