N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H22ClN5OS — CID 1147403

IUPACN-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22ClN5OS/c1-17-10-12-19(13-11-17)26-15-22-28-29-24(30(22)21-8-3-2-4-9-21)32-16-23(31)27-20-7-5-6-18(25)14-20/h2-14,26H,15-16H2,1H3,(H,27,31)
InChIKeyPFMXGPMRTODIHU-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.57
Rot. Bonds8

About N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1147403) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1147403
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC NameN-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H22ClN5OS/c1-17-10-12-19(13-11-17)26-15-22-28-29-24(30(22)21-8-3-2-4-9-21)32-16-23(31)27-20-7-5-6-18(25)14-20/h2-14,26H,15-16H2,1H3,(H,27,31)
InChIKeyPFMXGPMRTODIHU-UHFFFAOYSA-N
XLogP5.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
N-(3-cyanophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337298
2-[[5-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1373585
N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1221965
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
N-(9,10-dioxoanthracen-1-yl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337285
N-(3-methoxyphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337326

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1147403) is N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PFMXGPMRTODIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c1-17-10-12-19(13-11-17)26-15-22-28-29-24(30(22)21-8-3-2-4-9-21)32-16-23(31)27-20-7-5-6-18(25)14-20/h2-14,26H,15-16H2,1H3,(H,27,31).
What are the key properties of N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.99 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1147403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).