3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine

C12H24N4O — CID 116779606

IUPAC3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESCCOC(CC)(CC)c1n[nH]c(CCCN)n1
InChIInChI=1S/C12H24N4O/c1-4-12(5-2,17-6-3)11-14-10(15-16-11)8-7-9-13/h4-9,13H2,1-3H3,(H,14,15,16)
InChIKeyGAAQKXZAFXXZLQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.75
Rot. Bonds8

About 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine

3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 116779606) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID116779606
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESCCOC(CC)(CC)c1n[nH]c(CCCN)n1
InChIInChI=1S/C12H24N4O/c1-4-12(5-2,17-6-3)11-14-10(15-16-11)8-7-9-13/h4-9,13H2,1-3H3,(H,14,15,16)
InChIKeyGAAQKXZAFXXZLQ-UHFFFAOYSA-N
XLogP1.75
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 116779606) is 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is CCOC(CC)(CC)c1n[nH]c(CCCN)n1.
What is the InChIKey of 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is GAAQKXZAFXXZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-4-12(5-2,17-6-3)11-14-10(15-16-11)8-7-9-13/h4-9,13H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 240.35 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 116779606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).