2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol

C9H17BrN4O — CID 106463859

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)c1c(Br)nnn1C
InChIInChI=1S/C9H17BrN4O/c1-4-5-11-6-9(2,15)7-8(10)12-13-14(7)3/h11,15H,4-6H2,1-3H3
InChIKeyUQEIIVUWJSKCTE-UHFFFAOYSA-N
MW277.17 g/mol
LogP0.78
Rot. Bonds5

About 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol

2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol (PubChem CID 106463859) has the molecular formula C9H17BrN4O and a molecular weight of 277.17 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol
PubChem CID106463859
Molecular FormulaC9H17BrN4O
Molecular Weight277.17 g/mol
Exact Mass276.06
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)c1c(Br)nnn1C
InChIInChI=1S/C9H17BrN4O/c1-4-5-11-6-9(2,15)7-8(10)12-13-14(7)3/h11,15H,4-6H2,1-3H3
InChIKeyUQEIIVUWJSKCTE-UHFFFAOYSA-N
XLogP0.78
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol (CID 106463859) is 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol is CCCNCC(C)(O)c1c(Br)nnn1C.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol?
The InChIKey is UQEIIVUWJSKCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4O/c1-4-5-11-6-9(2,15)7-8(10)12-13-14(7)3/h11,15H,4-6H2,1-3H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol?
2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol has a molecular weight of 277.17 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol is sourced from PubChem (CID 106463859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).