3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol

C11H18N6O — CID 79498538

IUPAC3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol
SMILESC=CCN1C(N)=NCC1c1cn(CCCO)nn1
InChIInChI=1S/C11H18N6O/c1-2-4-17-10(7-13-11(17)12)9-8-16(15-14-9)5-3-6-18/h2,8,10,18H,1,3-7H2,(H2,12,13)
InChIKeyXELTZFWNALITJH-UHFFFAOYSA-N
MW250.31 g/mol
LogP-0.48
Rot. Bonds6

About 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol

3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol (PubChem CID 79498538) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol
PubChem CID79498538
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol
SMILESC=CCN1C(N)=NCC1c1cn(CCCO)nn1
InChIInChI=1S/C11H18N6O/c1-2-4-17-10(7-13-11(17)12)9-8-16(15-14-9)5-3-6-18/h2,8,10,18H,1,3-7H2,(H2,12,13)
InChIKeyXELTZFWNALITJH-UHFFFAOYSA-N
XLogP-0.48
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol (CID 79498538) is 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol is C=CCN1C(N)=NCC1c1cn(CCCO)nn1.
What is the InChIKey of 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol?
The InChIKey is XELTZFWNALITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-2-4-17-10(7-13-11(17)12)9-8-16(15-14-9)5-3-6-18/h2,8,10,18H,1,3-7H2,(H2,12,13).
What are the key properties of 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol?
3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol has a molecular weight of 250.31 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-3-prop-2-enyl-4,5-dihydroimidazol-4-yl)triazol-1-yl]propan-1-ol is sourced from PubChem (CID 79498538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).