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

C23H26N4O2S — CID 7988904

IUPACN-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
SMILESCc1nnc(SCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-16(2)13-22(29)24-20-11-9-19(10-12-20)21(28)15-30-23-26-25-17(3)27(23)14-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,24,29)
InChIKeyQXRCACTUCALKQD-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.59
Rot. Bonds9

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

N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide (PubChem CID 7988904) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
PubChem CID7988904
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
SMILESCc1nnc(SCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-16(2)13-22(29)24-20-11-9-19(10-12-20)21(28)15-30-23-26-25-17(3)27(23)14-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,24,29)
InChIKeyQXRCACTUCALKQD-UHFFFAOYSA-N
XLogP4.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 2464780
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 40550046
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 112769991
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55770035
5-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4842100
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 18270840

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide (CID 7988904) is N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide is Cc1nnc(SCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1Cc1ccccc1.
What is the InChIKey of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
The InChIKey is QXRCACTUCALKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16(2)13-22(29)24-20-11-9-19(10-12-20)21(28)15-30-23-26-25-17(3)27(23)14-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,24,29).
What are the key properties of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide has a molecular weight of 422.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 7988904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).