3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole

C17H16ClN3S — CID 3067433

IUPAC3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyREQPGGSENYIQKL-UHFFFAOYSA-N
MW329.86 g/mol
LogP5.09
Rot. Bonds5

About 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole

3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole (PubChem CID 3067433) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
PubChem CID3067433
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyREQPGGSENYIQKL-UHFFFAOYSA-N
XLogP5.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.86
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole (CID 3067433) is 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole is CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole?
The InChIKey is REQPGGSENYIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole?
3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3067433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).