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

C22H26N4O3S — CID 55421220

IUPACN-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1nnc(-c2ccco2)n1CC(C)C
InChIInChI=1S/C22H26N4O3S/c1-15(2)14-26-21(19-10-6-12-29-19)24-25-22(26)30-13-7-11-20(28)23-18-9-5-4-8-17(18)16(3)27/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,23,28)
InChIKeyAQLSMPCJRBGCTG-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.91
Rot. Bonds10

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

N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 55421220) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID55421220
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1nnc(-c2ccco2)n1CC(C)C
InChIInChI=1S/C22H26N4O3S/c1-15(2)14-26-21(19-10-6-12-29-19)24-25-22(26)30-13-7-11-20(28)23-18-9-5-4-8-17(18)16(3)27/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,23,28)
InChIKeyAQLSMPCJRBGCTG-UHFFFAOYSA-N
XLogP4.91
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55420195
N-(2-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42965651
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513700
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553
N-[4-[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 17439283
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367
N-[4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31625624
2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16513714
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 55421220) is N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC(=O)c1ccccc1NC(=O)CCCSc1nnc(-c2ccco2)n1CC(C)C.
What is the InChIKey of N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is AQLSMPCJRBGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15(2)14-26-21(19-10-6-12-29-19)24-25-22(26)30-13-7-11-20(28)23-18-9-5-4-8-17(18)16(3)27/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,23,28).
What are the key properties of N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 426.54 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 55421220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).