3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole

C16H22ClN3S — CID 91757471

IUPAC3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCCCCc1ccc(-c2nnc(SCCCCl)n2C)cc1
InChIInChI=1S/C16H22ClN3S/c1-3-4-6-13-7-9-14(10-8-13)15-18-19-16(20(15)2)21-12-5-11-17/h7-10H,3-6,11-12H2,1-2H3
InChIKeyTUAIAZQUEMXKIK-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.55
Rot. Bonds8

About 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole

3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 91757471) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID91757471
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCCCCc1ccc(-c2nnc(SCCCCl)n2C)cc1
InChIInChI=1S/C16H22ClN3S/c1-3-4-6-13-7-9-14(10-8-13)15-18-19-16(20(15)2)21-12-5-11-17/h7-10H,3-6,11-12H2,1-2H3
InChIKeyTUAIAZQUEMXKIK-UHFFFAOYSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-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-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one
CID 170923521
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
1-(4-butylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7813053
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87037569

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole (CID 91757471) is 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole is CCCCc1ccc(-c2nnc(SCCCCl)n2C)cc1.
What is the InChIKey of 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is TUAIAZQUEMXKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-3-4-6-13-7-9-14(10-8-13)15-18-19-16(20(15)2)21-12-5-11-17/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 323.89 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 91757471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).