4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

C19H15ClN4S — CID 2979944

IUPAC4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C19H15ClN4S/c1-12(13-6-9-15(20)10-7-13)24-18(22-23-19(24)25)17-11-8-14-4-2-3-5-16(14)21-17/h2-12H,1H3,(H,23,25)
InChIKeyBCVLSNDPGDOOHP-UHFFFAOYSA-N
MW366.88 g/mol
LogP5.42
Rot. Bonds3

About 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2979944) has the molecular formula C19H15ClN4S and a molecular weight of 366.88 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2979944
Molecular FormulaC19H15ClN4S
Molecular Weight366.88 g/mol
Exact Mass366.07
IUPAC Name4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C19H15ClN4S/c1-12(13-6-9-15(20)10-7-13)24-18(22-23-19(24)25)17-11-8-14-4-2-3-5-16(14)21-17/h2-12H,1H3,(H,23,25)
InChIKeyBCVLSNDPGDOOHP-UHFFFAOYSA-N
XLogP5.42
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 2979944) is 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is CC(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BCVLSNDPGDOOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4S/c1-12(13-6-9-15(20)10-7-13)24-18(22-23-19(24)25)17-11-8-14-4-2-3-5-16(14)21-17/h2-12H,1H3,(H,23,25).
What are the key properties of 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.88 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2979944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).