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

C19H17BrCl2N4OS — CID 44914013

IUPACN-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
SMILESCCCSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H17BrCl2N4OS/c1-2-9-28-19-25-24-17(26(19)14-6-3-12(20)4-7-14)11-23-18(27)15-8-5-13(21)10-16(15)22/h3-8,10H,2,9,11H2,1H3,(H,23,27)
InChIKeyYJFFTATXPKURGB-UHFFFAOYSA-N
MW500.25 g/mol
LogP5.77
Rot. Bonds7

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

N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide (PubChem CID 44914013) has the molecular formula C19H17BrCl2N4OS and a molecular weight of 500.25 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
PubChem CID44914013
Molecular FormulaC19H17BrCl2N4OS
Molecular Weight500.25 g/mol
Exact Mass497.97
IUPAC NameN-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
SMILESCCCSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H17BrCl2N4OS/c1-2-9-28-19-25-24-17(26(19)14-6-3-12(20)4-7-14)11-23-18(27)15-8-5-13(21)10-16(15)22/h3-8,10H,2,9,11H2,1H3,(H,23,27)
InChIKeyYJFFTATXPKURGB-UHFFFAOYSA-N
XLogP5.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.25
LogP ≤ 55.77
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
2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826939
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914007
2,4-dichloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23798183
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
N-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 40826959
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 4054505
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide (CID 44914013) is N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide is CCCSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
The InChIKey is YJFFTATXPKURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N4OS/c1-2-9-28-19-25-24-17(26(19)14-6-3-12(20)4-7-14)11-23-18(27)15-8-5-13(21)10-16(15)22/h3-8,10H,2,9,11H2,1H3,(H,23,27).
What are the key properties of N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide?
N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide has a molecular weight of 500.25 g/mol, XLogP of 5.77, 7 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-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 44914013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).