N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H22N4O2S — CID 43014707

IUPACN-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-15-9-7-10-16(2)20(15)24-22(28)17(3)30-23-26-25-21(19-13-8-14-29-19)27(23)18-11-5-4-6-12-18/h4-14,17H,1-3H3,(H,24,28)
InChIKeyVGMJVWLXCBWAIS-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.26
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014707) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43014707
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-15-9-7-10-16(2)20(15)24-22(28)17(3)30-23-26-25-21(19-13-8-14-29-19)27(23)18-11-5-4-6-12-18/h4-14,17H,1-3H3,(H,24,28)
InChIKeyVGMJVWLXCBWAIS-UHFFFAOYSA-N
XLogP5.26
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11038402
(2S)-N-(4-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1128390
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179965
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7638118
N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55320467
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594
N-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112783445
(2S)-N-(2,6-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889242
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 8547388

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014707) is N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is VGMJVWLXCBWAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-9-7-10-16(2)20(15)24-22(28)17(3)30-23-26-25-21(19-13-8-14-29-19)27(23)18-11-5-4-6-12-18/h4-14,17H,1-3H3,(H,24,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).