2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C23H22N4O2S — CID 71006711

IUPAC2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nnc(-c2ccco2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-16(18-10-5-3-6-11-18)27-21(20-14-9-15-29-20)25-26-23(27)30-17(2)22(28)24-19-12-7-4-8-13-19/h3-17H,1-2H3,(H,24,28)
InChIKeyFGMQKFAJMWIZLL-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.27
Rot. Bonds7

About 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 71006711) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID71006711
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nnc(-c2ccco2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-16(18-10-5-3-6-11-18)27-21(20-14-9-15-29-20)25-26-23(27)30-17(2)22(28)24-19-12-7-4-8-13-19/h3-17H,1-2H3,(H,24,28)
InChIKeyFGMQKFAJMWIZLL-UHFFFAOYSA-N
XLogP5.27
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 71006330
2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 90366730
(2S)-N-(4-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1128390
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24566207
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7816708
(2R)-N-(3-acetylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815927
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2706362
N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42964705
N-(4-chlorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4821286

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 71006711) is 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC(Sc1nnc(-c2ccco2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is FGMQKFAJMWIZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16(18-10-5-3-6-11-18)27-21(20-14-9-15-29-20)25-26-23(27)30-17(2)22(28)24-19-12-7-4-8-13-19/h3-17H,1-2H3,(H,24,28).
What are the key properties of 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 418.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 71006711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).