1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol

C16H31N3O — CID 115816507

IUPAC1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
SMILESCCCCCCCCCC(O)Cc1ncnn1CCC
InChIInChI=1S/C16H31N3O/c1-3-5-6-7-8-9-10-11-15(20)13-16-17-14-18-19(16)12-4-2/h14-15,20H,3-13H2,1-2H3
InChIKeyAFGHWYMCYCIMHV-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.73
Rot. Bonds12

About 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol

1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol (PubChem CID 115816507) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol.

Molecular Properties

Compound Name1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
PubChem CID115816507
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
SMILESCCCCCCCCCC(O)Cc1ncnn1CCC
InChIInChI=1S/C16H31N3O/c1-3-5-6-7-8-9-10-11-15(20)13-16-17-14-18-19(16)12-4-2/h14-15,20H,3-13H2,1-2H3
InChIKeyAFGHWYMCYCIMHV-UHFFFAOYSA-N
XLogP3.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)nonan-2-amine
CID 105003076
3-propyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 115816584
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529
1-(2-ethyl-1,2,4-triazol-3-yl)octan-2-amine
CID 105002075
1-(2-propyl-1,2,4-triazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105109707
N-propan-2-yl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-amine
CID 79411663
1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
CID 66144345
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-methylsulfanylpentan-2-ol
CID 103089731
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol
CID 80557998
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine
CID 105002201
1-(2-methyloxolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 115816524

Frequently Asked Questions

What is the IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol?
The IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol (CID 115816507) is 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol.
What is the SMILES notation for 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol?
The canonical SMILES for 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol is CCCCCCCCCC(O)Cc1ncnn1CCC.
What is the InChIKey of 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol?
The InChIKey is AFGHWYMCYCIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-3-5-6-7-8-9-10-11-15(20)13-16-17-14-18-19(16)12-4-2/h14-15,20H,3-13H2,1-2H3.
What are the key properties of 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol?
1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol has a molecular weight of 281.44 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol is sourced from PubChem (CID 115816507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).