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

C12H13Cl2N3S — CID 91757520

IUPAC3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2N3S/c1-17-11(9-3-5-10(14)6-4-9)15-16-12(17)18-8-2-7-13/h3-6H,2,7-8H2,1H3
InChIKeyQLIQSYGJLAKZRH-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.86
Rot. Bonds5

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

3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 91757520) has the molecular formula C12H13Cl2N3S and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID91757520
Molecular FormulaC12H13Cl2N3S
Molecular Weight302.23 g/mol
Exact Mass301.02
IUPAC Name3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2N3S/c1-17-11(9-3-5-10(14)6-4-9)15-16-12(17)18-8-2-7-13/h3-6H,2,7-8H2,1H3
InChIKeyQLIQSYGJLAKZRH-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.86
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-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
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
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one
CID 170923521
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole (CID 91757520) is 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole is Cn1c(SCCCCl)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is QLIQSYGJLAKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3S/c1-17-11(9-3-5-10(14)6-4-9)15-16-12(17)18-8-2-7-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 302.23 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 91757520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).