2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C18H15Cl2FN4OS — CID 40826939

IUPAC2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C18H15Cl2FN4OS/c1-2-27-18-24-23-16(25(18)13-6-4-12(21)5-7-13)10-22-17(26)14-9-11(19)3-8-15(14)20/h3-9H,2,10H2,1H3,(H,22,26)
InChIKeyNWAPYDHCGPDSAS-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.76
Rot. Bonds6

About 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 40826939) has the molecular formula C18H15Cl2FN4OS and a molecular weight of 425.32 g/mol. Its IUPAC name is 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID40826939
Molecular FormulaC18H15Cl2FN4OS
Molecular Weight425.32 g/mol
Exact Mass424.03
IUPAC Name2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C18H15Cl2FN4OS/c1-2-27-18-24-23-16(25(18)13-6-4-12(21)5-7-13)10-22-17(26)14-9-11(19)3-8-15(14)20/h3-9H,2,10H2,1H3,(H,22,26)
InChIKeyNWAPYDHCGPDSAS-UHFFFAOYSA-N
XLogP4.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 40826938
5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913046
2,5-dichloro-N-[[4-(3,4-dichlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910986
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 44914013
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910990
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427
2-bromo-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3928213
4-chloro-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 4602651

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 40826939) is 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is NWAPYDHCGPDSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4OS/c1-2-27-18-24-23-16(25(18)13-6-4-12(21)5-7-13)10-22-17(26)14-9-11(19)3-8-15(14)20/h3-9H,2,10H2,1H3,(H,22,26).
What are the key properties of 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 425.32 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 40826939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).