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

C24H17Cl3N4O2S — CID 44914007

IUPAC2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H17Cl3N4O2S/c25-16-7-4-8-18(11-16)31-22(13-28-23(33)19-10-9-17(26)12-20(19)27)29-30-24(31)34-14-21(32)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,28,33)
InChIKeySQHYUUVJZIIWBD-UHFFFAOYSA-N
MW531.85 g/mol
LogP6.13
Rot. Bonds8

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

2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44914007) has the molecular formula C24H17Cl3N4O2S and a molecular weight of 531.85 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44914007
Molecular FormulaC24H17Cl3N4O2S
Molecular Weight531.85 g/mol
Exact Mass530.01
IUPAC Name2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H17Cl3N4O2S/c25-16-7-4-8-18(11-16)31-22(13-28-23(33)19-10-9-17(26)12-20(19)27)29-30-24(31)34-14-21(32)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,28,33)
InChIKeySQHYUUVJZIIWBD-UHFFFAOYSA-N
XLogP6.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.85
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914028
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910939
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
2,4-dichloro-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910960
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
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
2,4-dichloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23798183
3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020708
N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 44914013
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44914007) is 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SQHYUUVJZIIWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O2S/c25-16-7-4-8-18(11-16)31-22(13-28-23(33)19-10-9-17(26)12-20(19)27)29-30-24(31)34-14-21(32)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,28,33).
What are the key properties of 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 531.85 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44914007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).