3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole

C12H14ClN3S — CID 963564

IUPAC3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(-c2cccc(Cl)c2)n1CC
InChIInChI=1S/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3
InChIKeyFVEGHVZPQJMYMY-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole

3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole (PubChem CID 963564) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
PubChem CID963564
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(-c2cccc(Cl)c2)n1CC
InChIInChI=1S/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3
InChIKeyFVEGHVZPQJMYMY-UHFFFAOYSA-N
XLogP3.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole (CID 963564) is 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole is CCSc1nnc(-c2cccc(Cl)c2)n1CC.
What is the InChIKey of 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
The InChIKey is FVEGHVZPQJMYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole?
3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole has a molecular weight of 267.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 963564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).