3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol

C12H22N4O2 — CID 114113524

IUPAC3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol
SMILESCC1(NCc2cn(CCCO)nn2)CCCOC1
InChIInChI=1S/C12H22N4O2/c1-12(4-2-7-18-10-12)13-8-11-9-16(15-14-11)5-3-6-17/h9,13,17H,2-8,10H2,1H3
InChIKeyVXLGPKKATAOGMR-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.32
Rot. Bonds6

About 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 114113524) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID114113524
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol
SMILESCC1(NCc2cn(CCCO)nn2)CCCOC1
InChIInChI=1S/C12H22N4O2/c1-12(4-2-7-18-10-12)13-8-11-9-16(15-14-11)5-3-6-17/h9,13,17H,2-8,10H2,1H3
InChIKeyVXLGPKKATAOGMR-UHFFFAOYSA-N
XLogP0.32
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 66270502
3-[4-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 114126859
N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55078037
N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine
CID 62444979
4-[4-(Methylaminomethyl)triazol-1-yl]butan-1-ol
CID 66214037
N-methyl-1-[1-(oxan-4-ylmethyl)triazol-4-yl]methanamine
CID 66214431
N,2-dimethyl-4-[2-methyl-1-[4-(methylaminomethyl)triazol-1-yl]propan-2-yl]oxybutan-2-amine
CID 155215661
N-methyl-1-[1-[2-(oxan-4-yloxy)ethyl]triazol-4-yl]methanamine
CID 55073004
N-[[1-[2-(4-methylpentan-2-yloxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 55073303
N-[[1-[2-(cyclohexylmethoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 55075159
N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55077418
N-[[1-(2-pentoxyethyl)triazol-4-yl]methyl]propan-1-amine
CID 55077820

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol (CID 114113524) is 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol is CC1(NCc2cn(CCCO)nn2)CCCOC1.
What is the InChIKey of 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is VXLGPKKATAOGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-12(4-2-7-18-10-12)13-8-11-9-16(15-14-11)5-3-6-17/h9,13,17H,2-8,10H2,1H3.
What are the key properties of 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 254.33 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3-methyloxan-3-yl)amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 114113524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).