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

C26H28N4O2S — CID 90366730

IUPAC2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(Sc1nnc(-c2ccoc2)n1C(C)c1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C26H28N4O2S/c1-17(2)20-10-12-23(13-11-20)27-25(31)19(4)33-26-29-28-24(22-14-15-32-16-22)30(26)18(3)21-8-6-5-7-9-21/h5-19H,1-4H3,(H,27,31)
InChIKeyCVYRLIRCLFDXRL-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.39
Rot. Bonds8

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

2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 90366730) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID90366730
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(Sc1nnc(-c2ccoc2)n1C(C)c1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C26H28N4O2S/c1-17(2)20-10-12-23(13-11-20)27-25(31)19(4)33-26-29-28-24(22-14-15-32-16-22)30(26)18(3)21-8-6-5-7-9-21/h5-19H,1-4H3,(H,27,31)
InChIKeyCVYRLIRCLFDXRL-UHFFFAOYSA-N
XLogP6.39
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005958
2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006711
N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 71006330
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7168890
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7895156
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7879548
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499
2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71005743
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
2-[[4-benzyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide;tert-butyl 3-(furan-3-yl)-5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-propan-2-ylphenyl)acetamide;2-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide;2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide;2-[[5-(furan-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide;2-[[5-(furan-3-yl)-4H-pyrazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 160908092

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 90366730) is 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is CC(Sc1nnc(-c2ccoc2)n1C(C)c1ccccc1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is CVYRLIRCLFDXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17(2)20-10-12-23(13-11-20)27-25(31)19(4)33-26-29-28-24(22-14-15-32-16-22)30(26)18(3)21-8-6-5-7-9-21/h5-19H,1-4H3,(H,27,31).
What are the key properties of 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 460.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 90366730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).