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

C20H16N4O2S — CID 662141

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C20H16N4O2S/c25-18(15-7-2-1-3-8-15)14-27-20-23-22-19(17-10-4-5-11-21-17)24(20)13-16-9-6-12-26-16/h1-12H,13-14H2
InChIKeyHOQBQHCDHVWAAY-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.96
Rot. Bonds7

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

2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 662141) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID662141
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C20H16N4O2S/c25-18(15-7-2-1-3-8-15)14-27-20-23-22-19(17-10-4-5-11-21-17)24(20)13-16-9-6-12-26-16/h1-12H,13-14H2
InChIKeyHOQBQHCDHVWAAY-UHFFFAOYSA-N
XLogP3.96
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.96
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-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-(1-Benzofuran-2-yl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16421196
2-{[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938470
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl 2-[3,5-di(2-furyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl sulfide
CID 11841096
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
3-(2-Furyl)-6-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665718

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-phenylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 662141) is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is HOQBQHCDHVWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-18(15-7-2-1-3-8-15)14-27-20-23-22-19(17-10-4-5-11-21-17)24(20)13-16-9-6-12-26-16/h1-12H,13-14H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 376.44 g/mol, XLogP of 3.96, 7 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-phenylethanone is sourced from PubChem (CID 662141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).