3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C13H13ClF3N3S — CID 91755519

IUPAC3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3S/c1-20-11(18-19-12(20)21-8-4-7-14)9-5-2-3-6-10(9)13(15,16)17/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUQWLJVGUMVBSOE-UHFFFAOYSA-N
MW335.78 g/mol
LogP4.22
Rot. Bonds5

About 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 91755519) has the molecular formula C13H13ClF3N3S and a molecular weight of 335.78 g/mol. Its IUPAC name is 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID91755519
Molecular FormulaC13H13ClF3N3S
Molecular Weight335.78 g/mol
Exact Mass335.05
IUPAC Name3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3S/c1-20-11(18-19-12(20)21-8-4-7-14)9-5-2-3-6-10(9)13(15,16)17/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUQWLJVGUMVBSOE-UHFFFAOYSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.22
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'}

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Related Compounds

3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
CID 112593887
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 91755519) is 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(SCCCCl)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is UQWLJVGUMVBSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3S/c1-20-11(18-19-12(20)21-8-4-7-14)9-5-2-3-6-10(9)13(15,16)17/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 335.78 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 91755519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).