4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

C14H14N4S — CID 115389712

IUPAC4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C14H14N4S/c1-2-9-18-13(16-17-14(18)19)12-8-7-10-5-3-4-6-11(10)15-12/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyQTSAETFWXUOAMG-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.57
Rot. Bonds3

About 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115389712) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115389712
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C14H14N4S/c1-2-9-18-13(16-17-14(18)19)12-8-7-10-5-3-4-6-11(10)15-12/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyQTSAETFWXUOAMG-UHFFFAOYSA-N
XLogP3.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389728
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione
CID 46238049
2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442359
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 892532
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136751662
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 115389712) is 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2ccc3ccccc3n2)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QTSAETFWXUOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-9-18-13(16-17-14(18)19)12-8-7-10-5-3-4-6-11(10)15-12/h3-8H,2,9H2,1H3,(H,17,19).
What are the key properties of 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 270.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).