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

C14H14N4S — CID 115389728

IUPAC3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2nccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H14N4S/c1-2-9-18-13(16-17-14(18)19)12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyPQMCINMRJMSWTE-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.57
Rot. Bonds3

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

3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389728) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389728
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2nccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H14N4S/c1-2-9-18-13(16-17-14(18)19)12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyPQMCINMRJMSWTE-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'}

Analyze 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
1-(1-methylimidazol-2-yl)isoquinoline
CID 69469686
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82422652
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 165482341
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389728) is 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2nccc3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PQMCINMRJMSWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-9-18-13(16-17-14(18)19)12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,2,9H2,1H3,(H,17,19).
What are the key properties of 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione?
3-isoquinolin-1-yl-4-propyl-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 3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).