3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H22N4O2S — CID 136768252

IUPAC3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCCCC2CC(O)c2cccs2)[nH]1
InChIInChI=1S/C15H22N4O2S/c20-12(13-6-4-8-22-13)9-11-5-2-1-3-7-19(11)10-14-16-15(21)18-17-14/h4,6,8,11-12,20H,1-3,5,7,9-10H2,(H2,16,17,18,21)
InChIKeyBJVQPWBWWNGAFN-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.03
Rot. Bonds5

About 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768252) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768252
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCCCC2CC(O)c2cccs2)[nH]1
InChIInChI=1S/C15H22N4O2S/c20-12(13-6-4-8-22-13)9-11-5-2-1-3-7-19(11)10-14-16-15(21)18-17-14/h4,6,8,11-12,20H,1-3,5,7,9-10H2,(H2,16,17,18,21)
InChIKeyBJVQPWBWWNGAFN-UHFFFAOYSA-N
XLogP2.03
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768252) is 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCCCC2CC(O)c2cccs2)[nH]1.
What is the InChIKey of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BJVQPWBWWNGAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c20-12(13-6-4-8-22-13)9-11-5-2-1-3-7-19(11)10-14-16-15(21)18-17-14/h4,6,8,11-12,20H,1-3,5,7,9-10H2,(H2,16,17,18,21).
What are the key properties of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 322.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).