1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol

C11H20N4O — CID 50951979

IUPAC1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol
SMILESOC(CN1CCCCCC1)Cn1cnnc1
InChIInChI=1S/C11H20N4O/c16-11(8-15-9-12-13-10-15)7-14-5-3-1-2-4-6-14/h9-11,16H,1-8H2
InChIKeyDACDSARELQULMW-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.51
Rot. Bonds4

About 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol

1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol (PubChem CID 50951979) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol
PubChem CID50951979
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol
SMILESOC(CN1CCCCCC1)Cn1cnnc1
InChIInChI=1S/C11H20N4O/c16-11(8-15-9-12-13-10-15)7-14-5-3-1-2-4-6-14/h9-11,16H,1-8H2
InChIKeyDACDSARELQULMW-UHFFFAOYSA-N
XLogP0.51
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.51
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)-3-(1,2,4-triazol-4-yl)propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol (CID 50951979) is 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol is OC(CN1CCCCCC1)Cn1cnnc1.
What is the InChIKey of 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol?
The InChIKey is DACDSARELQULMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c16-11(8-15-9-12-13-10-15)7-14-5-3-1-2-4-6-14/h9-11,16H,1-8H2.
What are the key properties of 1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol?
1-(azepan-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol has a molecular weight of 224.31 g/mol, XLogP of 0.51, 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)-3-(1,2,4-triazol-4-yl)propan-2-ol is sourced from PubChem (CID 50951979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).