1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol

C12H22N4O — CID 165456758

IUPAC1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(CC2CCCCNC2)nn1
InChIInChI=1S/C12H22N4O/c1-2-12(17)11-9-16(15-14-11)8-10-5-3-4-6-13-7-10/h9-10,12-13,17H,2-8H2,1H3
InChIKeyLILKCYATUJHXHP-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.11
Rot. Bonds4

About 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol

1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol (PubChem CID 165456758) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol
PubChem CID165456758
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(CC2CCCCNC2)nn1
InChIInChI=1S/C12H22N4O/c1-2-12(17)11-9-16(15-14-11)8-10-5-3-4-6-13-7-10/h9-10,12-13,17H,2-8H2,1H3
InChIKeyLILKCYATUJHXHP-UHFFFAOYSA-N
XLogP1.11
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]propan-1-ol
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3-[[methyl-[[1-(piperidin-3-ylmethyl)triazol-4-yl]methyl]amino]methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol (CID 165456758) is 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol is CCC(O)c1cn(CC2CCCCNC2)nn1.
What is the InChIKey of 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol?
The InChIKey is LILKCYATUJHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-12(17)11-9-16(15-14-11)8-10-5-3-4-6-13-7-10/h9-10,12-13,17H,2-8H2,1H3.
What are the key properties of 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol?
1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol has a molecular weight of 238.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-3-ylmethyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 165456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).