3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole

C9H12ClN3S — CID 47096172

IUPAC3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCC(=C)Cl
InChIInChI=1S/C9H12ClN3S/c1-4-5-13-8(3)11-12-9(13)14-6-7(2)10/h4H,1-2,5-6H2,3H3
InChIKeyLWPYNCJITSDWJH-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.62
Rot. Bonds5

About 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole

3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 47096172) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID47096172
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCC(=C)Cl
InChIInChI=1S/C9H12ClN3S/c1-4-5-13-8(3)11-12-9(13)14-6-7(2)10/h4H,1-2,5-6H2,3H3
InChIKeyLWPYNCJITSDWJH-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole 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

3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
1-(3,4-dichlorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764227
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
N-carbamoyl-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135637
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 112784313
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 40647326
3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60603452
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52889085
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
N-(2,6-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7420923
N-cyclohexyl-N-ethyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764229

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole (CID 47096172) is 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCC(=C)Cl.
What is the InChIKey of 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is LWPYNCJITSDWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-4-5-13-8(3)11-12-9(13)14-6-7(2)10/h4H,1-2,5-6H2,3H3.
What are the key properties of 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole?
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 229.74 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 47096172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).