2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride

C7H16Cl2N4 — CID 47000736

IUPAC2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
SMILESCC(C)n1cnnc1CCN.Cl.Cl
InChIInChI=1S/C7H14N4.2ClH/c1-6(2)11-5-9-10-7(11)3-4-8;;/h5-6H,3-4,8H2,1-2H3;2*1H
InChIKeyVFNAJRFMRSYXED-UHFFFAOYSA-N
MW227.14 g/mol
LogP1.20
Rot. Bonds3

About 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride

2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride (PubChem CID 47000736) has the molecular formula C7H16Cl2N4 and a molecular weight of 227.14 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
PubChem CID47000736
Molecular FormulaC7H16Cl2N4
Molecular Weight227.14 g/mol
Exact Mass226.08
IUPAC Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
SMILESCC(C)n1cnnc1CCN.Cl.Cl
InChIInChI=1S/C7H14N4.2ClH/c1-6(2)11-5-9-10-7(11)3-4-8;;/h5-6H,3-4,8H2,1-2H3;2*1H
InChIKeyVFNAJRFMRSYXED-UHFFFAOYSA-N
XLogP1.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
The IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride (CID 47000736) is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride.
What is the SMILES notation for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
The canonical SMILES for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride is CC(C)n1cnnc1CCN.Cl.Cl.
What is the InChIKey of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
The InChIKey is VFNAJRFMRSYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4.2ClH/c1-6(2)11-5-9-10-7(11)3-4-8;;/h5-6H,3-4,8H2,1-2H3;2*1H.
What are the key properties of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride has a molecular weight of 227.14 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 47000736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).