N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C22H24N4O2S — CID 55420195

IUPACN-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1nnc(-c2ccccc2C)n1C
InChIInChI=1S/C22H24N4O2S/c1-15-9-4-5-10-17(15)21-24-25-22(26(21)3)29-14-8-13-20(28)23-19-12-7-6-11-18(19)16(2)27/h4-7,9-12H,8,13-14H2,1-3H3,(H,23,28)
InChIKeyUURYAIOFBRFPAP-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.50
Rot. Bonds8

About N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 55420195) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID55420195
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1nnc(-c2ccccc2C)n1C
InChIInChI=1S/C22H24N4O2S/c1-15-9-4-5-10-17(15)21-24-25-22(26(21)3)29-14-8-13-20(28)23-19-12-7-6-11-18(19)16(2)27/h4-7,9-12H,8,13-14H2,1-3H3,(H,23,28)
InChIKeyUURYAIOFBRFPAP-UHFFFAOYSA-N
XLogP4.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7815738
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
N-(2-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623213
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55421220
3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 30777808
N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51492550
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815554
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
N-(2-bromo-4-methylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1136140

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 55420195) is N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC(=O)c1ccccc1NC(=O)CCCSc1nnc(-c2ccccc2C)n1C.
What is the InChIKey of N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is UURYAIOFBRFPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-9-4-5-10-17(15)21-24-25-22(26(21)3)29-14-8-13-20(28)23-19-12-7-6-11-18(19)16(2)27/h4-7,9-12H,8,13-14H2,1-3H3,(H,23,28).
What are the key properties of N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 408.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 55420195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).