2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione

C15H18ClFN4S — CID 9243957

IUPAC2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)Cc2c(F)cccc2Cl)c(=S)n1C1CC1
InChIInChI=1S/C15H18ClFN4S/c1-10-18-20(15(22)21(10)11-6-7-11)9-19(2)8-12-13(16)4-3-5-14(12)17/h3-5,11H,6-9H2,1-2H3
InChIKeyGEYAXJLHYBKMDJ-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.94
Rot. Bonds5

About 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione

2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione (PubChem CID 9243957) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
PubChem CID9243957
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)Cc2c(F)cccc2Cl)c(=S)n1C1CC1
InChIInChI=1S/C15H18ClFN4S/c1-10-18-20(15(22)21(10)11-6-7-11)9-19(2)8-12-13(16)4-3-5-14(12)17/h3-5,11H,6-9H2,1-2H3
InChIKeyGEYAXJLHYBKMDJ-UHFFFAOYSA-N
XLogP3.94
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 27080952
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18125918
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 30224324
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119937
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-cyclopropylimidazol-2-yl)methyl]ethanamine
CID 91833064
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide
CID 55731451
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
CID 32773339
N-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)ethanamine
CID 86940190
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 60806803

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione (CID 9243957) is 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione is Cc1nn(CN(C)Cc2c(F)cccc2Cl)c(=S)n1C1CC1.
What is the InChIKey of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is GEYAXJLHYBKMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-10-18-20(15(22)21(10)11-6-7-11)9-19(2)8-12-13(16)4-3-5-14(12)17/h3-5,11H,6-9H2,1-2H3.
What are the key properties of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione?
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 340.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9243957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).