2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

C26H20N4O2S — CID 662563

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H20N4O2S/c31-24(21-13-11-20(12-14-21)19-7-2-1-3-8-19)18-33-26-29-28-25(23-10-4-5-15-27-23)30(26)17-22-9-6-16-32-22/h1-16H,17-18H2
InChIKeyPSDPQZZFEZXNTB-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.62
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 662563) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID662563
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H20N4O2S/c31-24(21-13-11-20(12-14-21)19-7-2-1-3-8-19)18-33-26-29-28-25(23-10-4-5-15-27-23)30(26)17-22-9-6-16-32-22/h1-16H,17-18H2
InChIKeyPSDPQZZFEZXNTB-UHFFFAOYSA-N
XLogP5.62
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone with MolForge

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Related Compounds

2-[5-[(3,4-Dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 44601470
probe 1.1 [PMID: 24187130]
CID 46245518
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(naphthalen-2-yl)ethanone
CID 662419
1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
2-{[4-allyl-5-(2-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-furylmethyl)acetamide
CID 1094854
2-[[4-(Furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 647617
1-(2,3-Dihydro-indol-1-yl)-2-(4-furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 650725
3-{5-[(2,4-dichlorobenzyl)sulfanyl]-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}pyridine
CID 662199

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 662563) is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is PSDPQZZFEZXNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2S/c31-24(21-13-11-20(12-14-21)19-7-2-1-3-8-19)18-33-26-29-28-25(23-10-4-5-15-27-23)30(26)17-22-9-6-16-32-22/h1-16H,17-18H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 452.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 662563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).