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

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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).