1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol

C13H22N4O — CID 14491418

IUPAC1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESOC1(c2ncnn2CN2CCCC2)CCCCC1
InChIInChI=1S/C13H22N4O/c18-13(6-2-1-3-7-13)12-14-10-15-17(12)11-16-8-4-5-9-16/h10,18H,1-9,11H2
InChIKeyGPRFVAZLIGVMBH-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.48
Rot. Bonds3

About 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol

1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 14491418) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
PubChem CID14491418
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESOC1(c2ncnn2CN2CCCC2)CCCCC1
InChIInChI=1S/C13H22N4O/c18-13(6-2-1-3-7-13)12-14-10-15-17(12)11-16-8-4-5-9-16/h10,18H,1-9,11H2
InChIKeyGPRFVAZLIGVMBH-UHFFFAOYSA-N
XLogP1.48
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 14491418) is 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol is OC1(c2ncnn2CN2CCCC2)CCCCC1.
What is the InChIKey of 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The InChIKey is GPRFVAZLIGVMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c18-13(6-2-1-3-7-13)12-14-10-15-17(12)11-16-8-4-5-9-16/h10,18H,1-9,11H2.
What are the key properties of 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 250.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 14491418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).