1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine

C9H18N4 — CID 62951880

IUPAC1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)CCc1nc(C(C)N)n[nH]1
InChIInChI=1S/C9H18N4/c1-6(2)4-5-8-11-9(7(3)10)13-12-8/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyQAJSKODEDHOXBE-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.41
Rot. Bonds4

About 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 62951880) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID62951880
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)CCc1nc(C(C)N)n[nH]1
InChIInChI=1S/C9H18N4/c1-6(2)4-5-8-11-9(7(3)10)13-12-8/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyQAJSKODEDHOXBE-UHFFFAOYSA-N
XLogP1.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 62951880) is 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine is CC(C)CCc1nc(C(C)N)n[nH]1.
What is the InChIKey of 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QAJSKODEDHOXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-6(2)4-5-8-11-9(7(3)10)13-12-8/h6-7H,4-5,10H2,1-3H3,(H,11,12,13).
What are the key properties of 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 182.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 62951880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).