4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione

C14H12N4S — CID 2735277

IUPAC4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc3ncccc3c2)n[nH]c1=S
InChIInChI=1S/C14H12N4S/c1-2-8-18-13(16-17-14(18)19)11-5-6-12-10(9-11)4-3-7-15-12/h2-7,9H,1,8H2,(H,17,19)
InChIKeyCEZAONSETAZGPW-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.34
Rot. Bonds3

About 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione

4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2735277) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
PubChem CID2735277
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc3ncccc3c2)n[nH]c1=S
InChIInChI=1S/C14H12N4S/c1-2-8-18-13(16-17-14(18)19)11-5-6-12-10(9-11)4-3-7-15-12/h2-7,9H,1,8H2,(H,17,19)
InChIKeyCEZAONSETAZGPW-UHFFFAOYSA-N
XLogP3.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-5-pyridin-4-yl-4H-(1,2,4)triazole-3-thiol
CID 686249
2-(1-Isoquinolinylmethylene)hydrazinecarbothioamide
CID 5874389
4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 706172
[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 6871286
2,4-Dihydro-4-(phenylmethyl)-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione
CID 667615
4-benzyl-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 758307
4-Benzyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
CID 736520
1H-1,2,4-Triazole-3-thiol, 5-(4-quinolyl)-
CID 3007103
6-(Aminomethyl)quinoline
CID 1514384
CID 162661480
CID 162661480
1-Phenyl-3-[(E)-quinolin-6-ylmethylideneamino]thiourea
CID 9565756
1,1-diethyl-3-[(E)-[phenyl(2-pyridyl)methylene]amino]thiourea
CID 9578959

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione (CID 2735277) is 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc3ncccc3c2)n[nH]c1=S.
What is the InChIKey of 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CEZAONSETAZGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-2-8-18-13(16-17-14(18)19)11-5-6-12-10(9-11)4-3-7-15-12/h2-7,9H,1,8H2,(H,17,19).
What are the key properties of 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2735277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).