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

C23H26N4O2S — CID 40550046

IUPAC3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C23H26N4O2S/c1-15(2)13-22(29)24-19-11-9-18(10-12-19)21(28)14-30-23-26-25-17(4)27(23)20-8-6-5-7-16(20)3/h5-12,15H,13-14H2,1-4H3,(H,24,29)
InChIKeyKWGAMFOYGXIROS-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.84
Rot. Bonds8

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

3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide (PubChem CID 40550046) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
PubChem CID40550046
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C23H26N4O2S/c1-15(2)13-22(29)24-19-11-9-18(10-12-19)21(28)14-30-23-26-25-17(4)27(23)20-8-6-5-7-16(20)3/h5-12,15H,13-14H2,1-4H3,(H,24,29)
InChIKeyKWGAMFOYGXIROS-UHFFFAOYSA-N
XLogP4.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide with MolForge

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Related Compounds

N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 7988904
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425707
3-methyl-N-[4-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 4793081
N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 18270840
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46608257
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 2464780
N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60529563
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
N-[4-[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]phenyl]propanamide
CID 33299222
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9488024

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide (CID 40550046) is 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide is Cc1ccccc1-n1c(C)nnc1SCC(=O)c1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
The InChIKey is KWGAMFOYGXIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15(2)13-22(29)24-19-11-9-18(10-12-19)21(28)14-30-23-26-25-17(4)27(23)20-8-6-5-7-16(20)3/h5-12,15H,13-14H2,1-4H3,(H,24,29).
What are the key properties of 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide has a molecular weight of 422.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide is sourced from PubChem (CID 40550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).