2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C21H24ClN5OS — CID 1156400

IUPAC2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H24ClN5OS/c1-4-27-19(12-23-17-10-8-16(22)9-11-17)25-26-21(27)29-13-20(28)24-18-7-5-6-14(2)15(18)3/h5-11,23H,4,12-13H2,1-3H3,(H,24,28)
InChIKeyNVKWACSJXNODPI-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.91
Rot. Bonds8

About 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 1156400) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID1156400
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H24ClN5OS/c1-4-27-19(12-23-17-10-8-16(22)9-11-17)25-26-21(27)29-13-20(28)24-18-7-5-6-14(2)15(18)3/h5-11,23H,4,12-13H2,1-3H3,(H,24,28)
InChIKeyNVKWACSJXNODPI-UHFFFAOYSA-N
XLogP4.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide with MolForge

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 3232001
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073586
N-(2-chloro-4-methyl-phenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073591
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(4-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073612
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-chloro-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073613
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073617
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
N-(2,3-Dimethyl-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 649024
N-Phenyl-2-[5-(m-tolylamino-methyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1132753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 1156400) is 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is NVKWACSJXNODPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-4-27-19(12-23-17-10-8-16(22)9-11-17)25-26-21(27)29-13-20(28)24-18-7-5-6-14(2)15(18)3/h5-11,23H,4,12-13H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 429.98 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 1156400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).