N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide

C18H15BrCl2N4OS — CID 40826938

IUPACN-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
SMILESCCSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H15BrCl2N4OS/c1-2-27-18-24-23-16(25(18)13-6-3-11(19)4-7-13)10-22-17(26)14-9-12(20)5-8-15(14)21/h3-9H,2,10H2,1H3,(H,22,26)
InChIKeyUXRWTOLUWKUPCB-UHFFFAOYSA-N
MW486.22 g/mol
LogP5.38
Rot. Bonds6

About N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide

N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide (PubChem CID 40826938) has the molecular formula C18H15BrCl2N4OS and a molecular weight of 486.22 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
PubChem CID40826938
Molecular FormulaC18H15BrCl2N4OS
Molecular Weight486.22 g/mol
Exact Mass483.95
IUPAC NameN-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
SMILESCCSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H15BrCl2N4OS/c1-2-27-18-24-23-16(25(18)13-6-3-11(19)4-7-13)10-22-17(26)14-9-12(20)5-8-15(14)21/h3-9H,2,10H2,1H3,(H,22,26)
InChIKeyUXRWTOLUWKUPCB-UHFFFAOYSA-N
XLogP5.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.22
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826939
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
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
5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
CID 4122171
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
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 18558474
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-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
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
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide (CID 40826938) is N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide is CCSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide?
The InChIKey is UXRWTOLUWKUPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N4OS/c1-2-27-18-24-23-16(25(18)13-6-3-11(19)4-7-13)10-22-17(26)14-9-12(20)5-8-15(14)21/h3-9H,2,10H2,1H3,(H,22,26).
What are the key properties of N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide?
N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide has a molecular weight of 486.22 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 40826938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).