1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol

C13H22N4O — CID 136533417

IUPAC1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol
SMILESOC1(CN2CCC(Cn3cncn3)CC2)CCC1
InChIInChI=1S/C13H22N4O/c18-13(4-1-5-13)9-16-6-2-12(3-7-16)8-17-11-14-10-15-17/h10-12,18H,1-9H2
InChIKeyODTONVYMEKGXDL-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.91
Rot. Bonds4

About 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol

1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol (PubChem CID 136533417) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol
PubChem CID136533417
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol
SMILESOC1(CN2CCC(Cn3cncn3)CC2)CCC1
InChIInChI=1S/C13H22N4O/c18-13(4-1-5-13)9-16-6-2-12(3-7-16)8-17-11-14-10-15-17/h10-12,18H,1-9H2
InChIKeyODTONVYMEKGXDL-UHFFFAOYSA-N
XLogP0.91
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol (CID 136533417) is 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol is OC1(CN2CCC(Cn3cncn3)CC2)CCC1.
What is the InChIKey of 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol?
The InChIKey is ODTONVYMEKGXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c18-13(4-1-5-13)9-16-6-2-12(3-7-16)8-17-11-14-10-15-17/h10-12,18H,1-9H2.
What are the key properties of 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol?
1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol has a molecular weight of 250.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 136533417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).