3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline

C10H12N4S — CID 63537729

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2cccc(N)c2)n1C
InChIInChI=1S/C10H12N4S/c1-7-12-13-10(14(7)2)15-9-5-3-4-8(11)6-9/h3-6H,11H2,1-2H3
InChIKeyWQTNCVRRKXBWNY-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.86
Rot. Bonds2

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 63537729) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID63537729
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2cccc(N)c2)n1C
InChIInChI=1S/C10H12N4S/c1-7-12-13-10(14(7)2)15-9-5-3-4-8(11)6-9/h3-6H,11H2,1-2H3
InChIKeyWQTNCVRRKXBWNY-UHFFFAOYSA-N
XLogP1.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine
CID 106748818
3-(1-methyltetrazol-5-yl)sulfanylaniline
CID 60875770
3-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
CID 2735403
3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 63532617
N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55223212
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide
CID 107117343
methyl 5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 63424232
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxy-1,3-dihydroindol-2-one
CID 63836210
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 55218640
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
CID 63814904
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyridin-2-amine
CID 113368229

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 63537729) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nnc(Sc2cccc(N)c2)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is WQTNCVRRKXBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7-12-13-10(14(7)2)15-9-5-3-4-8(11)6-9/h3-6H,11H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 220.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 63537729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).