2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C18H16ClFN4OS — CID 4121960

IUPAC2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(C)c1
InChIInChI=1S/C18H16ClFN4OS/c1-11-5-3-6-12(9-11)24-15(22-23-18(24)26-2)10-21-17(25)16-13(19)7-4-8-14(16)20/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyQQNQOEYBIFRLAT-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.02
Rot. Bonds5

About 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4121960) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4121960
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(C)c1
InChIInChI=1S/C18H16ClFN4OS/c1-11-5-3-6-12(9-11)24-15(22-23-18(24)26-2)10-21-17(25)16-13(19)7-4-8-14(16)20/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyQQNQOEYBIFRLAT-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912141
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 5107132
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 44912518
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912151
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3548074
2-chloro-6-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110318346

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4121960) is 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(C)c1.
What is the InChIKey of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is QQNQOEYBIFRLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-11-5-3-6-12(9-11)24-15(22-23-18(24)26-2)10-21-17(25)16-13(19)7-4-8-14(16)20/h3-9H,10H2,1-2H3,(H,21,25).
What are the key properties of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 390.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4121960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).