3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol

C12H20N5O+ — CID 132597543

IUPAC3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CCCC[n+]2cc[nH]c2)nn1
InChIInChI=1S/C12H19N5O/c18-9-3-7-17-10-12(14-15-17)4-1-2-6-16-8-5-13-11-16/h5,8,10-11,18H,1-4,6-7,9H2/p+1
InChIKeyBSSOHLKCDKRYSF-UHFFFAOYSA-O
MW250.33 g/mol
LogP0.30
Rot. Bonds8

About 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol

3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol (PubChem CID 132597543) has the molecular formula C12H20N5O+ and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol
PubChem CID132597543
Molecular FormulaC12H20N5O+
Molecular Weight250.33 g/mol
Exact Mass250.17
IUPAC Name3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CCCC[n+]2cc[nH]c2)nn1
InChIInChI=1S/C12H19N5O/c18-9-3-7-17-10-12(14-15-17)4-1-2-6-16-8-5-13-11-16/h5,8,10-11,18H,1-4,6-7,9H2/p+1
InChIKeyBSSOHLKCDKRYSF-UHFFFAOYSA-O
XLogP0.30
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol (CID 132597543) is 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CCCC[n+]2cc[nH]c2)nn1.
What is the InChIKey of 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol?
The InChIKey is BSSOHLKCDKRYSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O/c18-9-3-7-17-10-12(14-15-17)4-1-2-6-16-8-5-13-11-16/h5,8,10-11,18H,1-4,6-7,9H2/p+1.
What are the key properties of 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol?
3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol has a molecular weight of 250.33 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-imidazol-3-ium-3-yl)butyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 132597543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).