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

C8H17ClN4 — CID 86775457

IUPAC1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride
SMILESCCC(C)c1n[nH]c(C(C)N)n1.Cl
InChIInChI=1S/C8H16N4.ClH/c1-4-5(2)7-10-8(6(3)9)12-11-7;/h5-6H,4,9H2,1-3H3,(H,10,11,12);1H
InChIKeyOQOFWPMJKGGVMX-UHFFFAOYSA-N
MW204.71 g/mol
LogP1.76
Rot. Bonds3

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

1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride (PubChem CID 86775457) has the molecular formula C8H17ClN4 and a molecular weight of 204.71 g/mol. Its IUPAC name is 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride
PubChem CID86775457
Molecular FormulaC8H17ClN4
Molecular Weight204.71 g/mol
Exact Mass204.11
IUPAC Name1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride
SMILESCCC(C)c1n[nH]c(C(C)N)n1.Cl
InChIInChI=1S/C8H16N4.ClH/c1-4-5(2)7-10-8(6(3)9)12-11-7;/h5-6H,4,9H2,1-3H3,(H,10,11,12);1H
InChIKeyOQOFWPMJKGGVMX-UHFFFAOYSA-N
XLogP1.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.71
LogP ≤ 51.76
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;hydrochloride?
The IUPAC name of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride (CID 86775457) is 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride.
What is the SMILES notation for 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride?
The canonical SMILES for 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride is CCC(C)c1n[nH]c(C(C)N)n1.Cl.
What is the InChIKey of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride?
The InChIKey is OQOFWPMJKGGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4.ClH/c1-4-5(2)7-10-8(6(3)9)12-11-7;/h5-6H,4,9H2,1-3H3,(H,10,11,12);1H.
What are the key properties of 1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride?
1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine;hydrochloride has a molecular weight of 204.71 g/mol, XLogP of 1.76, 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;hydrochloride is sourced from PubChem (CID 86775457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).