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

C23H22N4O2S — CID 46695491

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C23H22N4O2S/c1-17(22(28)24-16-20-13-8-14-29-20)30-23-26-25-21(15-18-9-4-2-5-10-18)27(23)19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,24,28)
InChIKeyANXCNEZNHOTQGH-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.25
Rot. Bonds8

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

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 46695491) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID46695491
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C23H22N4O2S/c1-17(22(28)24-16-20-13-8-14-29-20)30-23-26-25-21(15-18-9-4-2-5-10-18)27(23)19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,24,28)
InChIKeyANXCNEZNHOTQGH-UHFFFAOYSA-N
XLogP4.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787157
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
(2R)-N-(furan-2-ylmethyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40550081
N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1301356
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1206641
(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51968266
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 112812364
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
2-(3-benzylquinoxalin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 46357692
(2S)-N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 955200

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 46695491) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide is CC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NCc1ccco1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is ANXCNEZNHOTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-17(22(28)24-16-20-13-8-14-29-20)30-23-26-25-21(15-18-9-4-2-5-10-18)27(23)19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,24,28).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 418.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 46695491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).