3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C13H11ClN4S — CID 82449126

IUPAC3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)c2cc(Cl)ccc2n1
InChIInChI=1S/C13H11ClN4S/c1-7-5-10(12-16-17-13(19)18(12)2)9-6-8(14)3-4-11(9)15-7/h3-6H,1-2H3,(H,17,19)
InChIKeyMVDJVJJXCHXQJI-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.65
Rot. Bonds1

About 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82449126) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82449126
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)c2cc(Cl)ccc2n1
InChIInChI=1S/C13H11ClN4S/c1-7-5-10(12-16-17-13(19)18(12)2)9-6-8(14)3-4-11(9)15-7/h3-6H,1-2H3,(H,17,19)
InChIKeyMVDJVJJXCHXQJI-UHFFFAOYSA-N
XLogP3.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.65
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

3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390476
4-(6-chloro-2-methylquinolin-4-yl)-N-methyl-1,3-thiazol-2-amine
CID 82449132
4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione
CID 51368454
6-chloro-1-methylpyrido[2,3-b]indole
CID 15135768
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362
4-(2,5-dichlorophenyl)-2-methylquinoline
CID 118801749
3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27520431
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389457
1-(6-chloro-2-methylquinolin-4-yl)-N-methylmethanamine
CID 82449106

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 82449126) is 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C)c2cc(Cl)ccc2n1.
What is the InChIKey of 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MVDJVJJXCHXQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-7-5-10(12-16-17-13(19)18(12)2)9-6-8(14)3-4-11(9)15-7/h3-6H,1-2H3,(H,17,19).
What are the key properties of 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 290.78 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82449126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).