N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5OS — CID 1206578

IUPACN-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1C
InChIInChI=1S/C22H27N5OS/c1-5-17-8-6-7-16(3)21(17)24-20(28)14-29-22-26-25-19(27(22)4)13-23-18-11-9-15(2)10-12-18/h6-12,23H,5,13-14H2,1-4H3,(H,24,28)
InChIKeyABNWJMIHTJBYLJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.34
Rot. Bonds8

About N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1206578) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1206578
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1C
InChIInChI=1S/C22H27N5OS/c1-5-17-8-6-7-16(3)21(17)24-20(28)14-29-22-26-25-19(27(22)4)13-23-18-11-9-15(2)10-12-18/h6-12,23H,5,13-14H2,1-4H3,(H,24,28)
InChIKeyABNWJMIHTJBYLJ-UHFFFAOYSA-N
XLogP4.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 995307
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3765068
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1123949
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164573
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132406
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140446
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1133096
N-cyclopentyl-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154902
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2636677
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315462
N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126371403

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1206578) is N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(C)cc2)n1C.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ABNWJMIHTJBYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-5-17-8-6-7-16(3)21(17)24-20(28)14-29-22-26-25-19(27(22)4)13-23-18-11-9-15(2)10-12-18/h6-12,23H,5,13-14H2,1-4H3,(H,24,28).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1206578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).