3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol

C13H24N4O — CID 86783503

IUPAC3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCC(n2ccnn2)CC1
InChIInChI=1S/C13H24N4O/c1-3-13(18,4-2)11-16-8-5-12(6-9-16)17-10-7-14-15-17/h7,10,12,18H,3-6,8-9,11H2,1-2H3
InChIKeyWQTLQAMQHZLJKI-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.47
Rot. Bonds5

About 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol

3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol (PubChem CID 86783503) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol
PubChem CID86783503
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCC(n2ccnn2)CC1
InChIInChI=1S/C13H24N4O/c1-3-13(18,4-2)11-16-8-5-12(6-9-16)17-10-7-14-15-17/h7,10,12,18H,3-6,8-9,11H2,1-2H3
InChIKeyWQTLQAMQHZLJKI-UHFFFAOYSA-N
XLogP1.47
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol (CID 86783503) is 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol is CCC(O)(CC)CN1CCC(n2ccnn2)CC1.
What is the InChIKey of 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol?
The InChIKey is WQTLQAMQHZLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-13(18,4-2)11-16-8-5-12(6-9-16)17-10-7-14-15-17/h7,10,12,18H,3-6,8-9,11H2,1-2H3.
What are the key properties of 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol?
3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol has a molecular weight of 252.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(triazol-1-yl)piperidin-1-yl]methyl]pentan-3-ol is sourced from PubChem (CID 86783503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).