4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C27H23N5O2S — CID 24718336

IUPAC4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H23N5O2S/c33-26(29-17-24-7-4-16-34-24)23-10-8-21(9-11-23)19-35-27-31-30-25(22-12-14-28-15-13-22)32(27)18-20-5-2-1-3-6-20/h1-16H,17-19H2,(H,29,33)
InChIKeyHZKFSJIYIYPRMV-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.20
Rot. Bonds9

About 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 24718336) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID24718336
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H23N5O2S/c33-26(29-17-24-7-4-16-34-24)23-10-8-21(9-11-23)19-35-27-31-30-25(22-12-14-28-15-13-22)32(27)18-20-5-2-1-3-6-20/h1-16H,17-19H2,(H,29,33)
InChIKeyHZKFSJIYIYPRMV-UHFFFAOYSA-N
XLogP5.20
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide with MolForge

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Related Compounds

4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 46134888
4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634825
3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278312
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278313
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1421362
3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 91634505
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 24718336) is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is HZKFSJIYIYPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c33-26(29-17-24-7-4-16-34-24)23-10-8-21(9-11-23)19-35-27-31-30-25(22-12-14-28-15-13-22)32(27)18-20-5-2-1-3-6-20/h1-16H,17-19H2,(H,29,33).
What are the key properties of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 481.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 24718336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).