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

C25H24ClN5O2S — CID 1136253

IUPAC2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O2S/c1-17-7-11-19(12-8-17)27-15-23-29-30-25(31(23)20-13-9-18(26)10-14-20)34-16-24(32)28-21-5-3-4-6-22(21)33-2/h3-14,27H,15-16H2,1-2H3,(H,28,32)
InChIKeyLPCXGRDSPMNDAE-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.58
Rot. Bonds9

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

2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1136253) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1136253
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O2S/c1-17-7-11-19(12-8-17)27-15-23-29-30-25(31(23)20-13-9-18(26)10-14-20)34-16-24(32)28-21-5-3-4-6-22(21)33-2/h3-14,27H,15-16H2,1-2H3,(H,28,32)
InChIKeyLPCXGRDSPMNDAE-UHFFFAOYSA-N
XLogP5.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1373585
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
2-[[5-[[3-chloro-2-(4-methylphenyl)sulfonylanilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 22304647
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1222251
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1164321
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
N-(4-chloro-3-methoxyphenyl)-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337238
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1136253) is 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is LPCXGRDSPMNDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-17-7-11-19(12-8-17)27-15-23-29-30-25(31(23)20-13-9-18(26)10-14-20)34-16-24(32)28-21-5-3-4-6-22(21)33-2/h3-14,27H,15-16H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 494.02 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1136253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).