3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

C19H20N4O2S — CID 18133553

IUPAC3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1occc1-c1nnc(SC2CCCCNC2=O)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-13-15(10-12-25-13)17-21-22-19(23(17)14-7-3-2-4-8-14)26-16-9-5-6-11-20-18(16)24/h2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,20,24)
InChIKeyFSIWIOGRAOXNLL-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.60
Rot. Bonds4

About 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 18133553) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID18133553
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1occc1-c1nnc(SC2CCCCNC2=O)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-13-15(10-12-25-13)17-21-22-19(23(17)14-7-3-2-4-8-14)26-16-9-5-6-11-20-18(16)24/h2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,20,24)
InChIKeyFSIWIOGRAOXNLL-UHFFFAOYSA-N
XLogP3.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one with MolForge

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Related Compounds

(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412020
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412024
(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41084708
(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691
(4S)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 51861721
3-(2-methylfuran-3-yl)sulfanylazepan-2-one
CID 86799316
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24590219
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4280560
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
CID 18133551
1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40567768

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 18133553) is 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is Cc1occc1-c1nnc(SC2CCCCNC2=O)n1-c1ccccc1.
What is the InChIKey of 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is FSIWIOGRAOXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-15(10-12-25-13)17-21-22-19(23(17)14-7-3-2-4-8-14)26-16-9-5-6-11-20-18(16)24/h2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,20,24).
What are the key properties of 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 368.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 18133553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).