1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine

C8H16N4 — CID 63716691

IUPAC1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCC(C)c1n[nH]c(C(C)N)n1
InChIInChI=1S/C8H16N4/c1-4-5(2)7-10-8(6(3)9)12-11-7/h5-6H,4,9H2,1-3H3,(H,10,11,12)
InChIKeyBGBBOYOXJQCQHL-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.34
Rot. Bonds3

About 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine

1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 63716691) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID63716691
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCC(C)c1n[nH]c(C(C)N)n1
InChIInChI=1S/C8H16N4/c1-4-5(2)7-10-8(6(3)9)12-11-7/h5-6H,4,9H2,1-3H3,(H,10,11,12)
InChIKeyBGBBOYOXJQCQHL-UHFFFAOYSA-N
XLogP1.34
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine (CID 63716691) is 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine is CCC(C)c1n[nH]c(C(C)N)n1.
What is the InChIKey of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is BGBBOYOXJQCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-4-5(2)7-10-8(6(3)9)12-11-7/h5-6H,4,9H2,1-3H3,(H,10,11,12).
What are the key properties of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 168.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 63716691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).