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

C9H18N4O — CID 116732069

IUPAC3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESCCC(OC)c1n[nH]c(CCCN)n1
InChIInChI=1S/C9H18N4O/c1-3-7(14-2)9-11-8(12-13-9)5-4-6-10/h7H,3-6,10H2,1-2H3,(H,11,12,13)
InChIKeyHZDAGFWHSKDTKY-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.79
Rot. Bonds6

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

3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 116732069) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID116732069
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESCCC(OC)c1n[nH]c(CCCN)n1
InChIInChI=1S/C9H18N4O/c1-3-7(14-2)9-11-8(12-13-9)5-4-6-10/h7H,3-6,10H2,1-2H3,(H,11,12,13)
InChIKeyHZDAGFWHSKDTKY-UHFFFAOYSA-N
XLogP0.79
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 116732069) is 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is CCC(OC)c1n[nH]c(CCCN)n1.
What is the InChIKey of 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is HZDAGFWHSKDTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-3-7(14-2)9-11-8(12-13-9)5-4-6-10/h7H,3-6,10H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 198.27 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxypropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 116732069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).