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

C10H10ClN3S — CID 966870

IUPAC5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C10H10ClN3S/c1-2-15-10-12-9(13-14-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyQLPOKSRQRYRBHF-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.24
Rot. Bonds3

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

5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole (PubChem CID 966870) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole
PubChem CID966870
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C10H10ClN3S/c1-2-15-10-12-9(13-14-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyQLPOKSRQRYRBHF-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole (CID 966870) is 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole is CCSc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole?
The InChIKey is QLPOKSRQRYRBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-2-15-10-12-9(13-14-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,12,13,14).
What are the key properties of 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole?
5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole has a molecular weight of 239.73 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 966870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).