3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C9H10N4S — CID 112648717

IUPAC3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1cc(N)cc(Sc2ncn[nH]2)c1
InChIInChI=1S/C9H10N4S/c1-6-2-7(10)4-8(3-6)14-9-11-5-12-13-9/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeySJJHMQVGGUESAC-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.85
Rot. Bonds2

About 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 112648717) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID112648717
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1cc(N)cc(Sc2ncn[nH]2)c1
InChIInChI=1S/C9H10N4S/c1-6-2-7(10)4-8(3-6)14-9-11-5-12-13-9/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeySJJHMQVGGUESAC-UHFFFAOYSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline 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-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 112648717) is 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Cc1cc(N)cc(Sc2ncn[nH]2)c1.
What is the InChIKey of 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is SJJHMQVGGUESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-2-7(10)4-8(3-6)14-9-11-5-12-13-9/h2-5H,10H2,1H3,(H,11,12,13).
What are the key properties of 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 206.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 112648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).