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

C16H16ClFN4OS — CID 18125918

IUPAC2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1c(F)cccc1Cl)Cn1nc(-c2ccco2)n(C)c1=S
InChIInChI=1S/C16H16ClFN4OS/c1-20(9-11-12(17)5-3-6-13(11)18)10-22-16(24)21(2)15(19-22)14-7-4-8-23-14/h3-8H,9-10H2,1-2H3
InChIKeyDNCSSIRTLXHYRG-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.09
Rot. Bonds5

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

2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 18125918) has the molecular formula C16H16ClFN4OS and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID18125918
Molecular FormulaC16H16ClFN4OS
Molecular Weight366.85 g/mol
Exact Mass366.07
IUPAC Name2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1c(F)cccc1Cl)Cn1nc(-c2ccco2)n(C)c1=S
InChIInChI=1S/C16H16ClFN4OS/c1-20(9-11-12(17)5-3-6-13(11)18)10-22-16(24)21(2)15(19-22)14-7-4-8-23-14/h3-8H,9-10H2,1-2H3
InChIKeyDNCSSIRTLXHYRG-UHFFFAOYSA-N
XLogP4.09
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 30224324
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 55861723
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
CID 32773339
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 17456213
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
N-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664744
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide
CID 55731451
3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
CID 36739654
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 27080952

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (CID 18125918) is 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is CN(Cc1c(F)cccc1Cl)Cn1nc(-c2ccco2)n(C)c1=S.
What is the InChIKey of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is DNCSSIRTLXHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4OS/c1-20(9-11-12(17)5-3-6-13(11)18)10-22-16(24)21(2)15(19-22)14-7-4-8-23-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 366.85 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18125918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).