1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one

C13H22N4O2 — CID 62399439

IUPAC1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)n1cc(CCO)nn1
InChIInChI=1S/C13H22N4O2/c1-11(17-10-12(6-9-18)14-15-17)13(19)16-7-4-2-3-5-8-16/h10-11,18H,2-9H2,1H3
InChIKeyHCSYVVOXAOVOQF-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.78
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one

1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one (PubChem CID 62399439) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one
PubChem CID62399439
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)n1cc(CCO)nn1
InChIInChI=1S/C13H22N4O2/c1-11(17-10-12(6-9-18)14-15-17)13(19)16-7-4-2-3-5-8-16/h10-11,18H,2-9H2,1H3
InChIKeyHCSYVVOXAOVOQF-UHFFFAOYSA-N
XLogP0.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one (CID 62399439) is 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one is CC(C(=O)N1CCCCCC1)n1cc(CCO)nn1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one?
The InChIKey is HCSYVVOXAOVOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-11(17-10-12(6-9-18)14-15-17)13(19)16-7-4-2-3-5-8-16/h10-11,18H,2-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one?
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one has a molecular weight of 266.34 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one is sourced from PubChem (CID 62399439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).