[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine

C9H18N4O — CID 116732039

IUPAC[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCCC(OCC)c1n[nH]c(CN)n1
InChIInChI=1S/C9H18N4O/c1-3-5-7(14-4-2)9-11-8(6-10)12-13-9/h7H,3-6,10H2,1-2H3,(H,11,12,13)
InChIKeyFKGACQFWOUOSQT-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.14
Rot. Bonds6

About [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 116732039) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID116732039
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCCC(OCC)c1n[nH]c(CN)n1
InChIInChI=1S/C9H18N4O/c1-3-5-7(14-4-2)9-11-8(6-10)12-13-9/h7H,3-6,10H2,1-2H3,(H,11,12,13)
InChIKeyFKGACQFWOUOSQT-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 116732039) is [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine is CCCC(OCC)c1n[nH]c(CN)n1.
What is the InChIKey of [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is FKGACQFWOUOSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-3-5-7(14-4-2)9-11-8(6-10)12-13-9/h7H,3-6,10H2,1-2H3,(H,11,12,13).
What are the key properties of [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 198.27 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 116732039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).