4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione

C15H14N4S — CID 115390476

IUPAC4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C2CC2)c2ccccc2n1
InChIInChI=1S/C15H14N4S/c1-9-8-12(11-4-2-3-5-13(11)16-9)14-17-18-15(20)19(14)10-6-7-10/h2-5,8,10H,6-7H2,1H3,(H,18,20)
InChIKeyFVCGHDIBHBNMDT-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.80
Rot. Bonds2

About 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390476) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390476
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C2CC2)c2ccccc2n1
InChIInChI=1S/C15H14N4S/c1-9-8-12(11-4-2-3-5-13(11)16-9)14-17-18-15(20)19(14)10-6-7-10/h2-5,8,10H,6-7H2,1H3,(H,18,20)
InChIKeyFVCGHDIBHBNMDT-UHFFFAOYSA-N
XLogP3.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.80
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-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione (CID 115390476) is 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C2CC2)c2ccccc2n1.
What is the InChIKey of 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FVCGHDIBHBNMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-9-8-12(11-4-2-3-5-13(11)16-9)14-17-18-15(20)19(14)10-6-7-10/h2-5,8,10H,6-7H2,1H3,(H,18,20).
What are the key properties of 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 282.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).