4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride

C7H15ClN4S — CID 54594525

IUPAC4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
SMILESCC(C)c1n[nH]c(=S)n1CCN.Cl
InChIInChI=1S/C7H14N4S.ClH/c1-5(2)6-9-10-7(12)11(6)4-3-8;/h5H,3-4,8H2,1-2H3,(H,10,12);1H
InChIKeyVPZPUFIWOOCFBD-UHFFFAOYSA-N
MW222.75 g/mol
LogP1.44
Rot. Bonds3

About 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride

4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride (PubChem CID 54594525) has the molecular formula C7H15ClN4S and a molecular weight of 222.75 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
PubChem CID54594525
Molecular FormulaC7H15ClN4S
Molecular Weight222.75 g/mol
Exact Mass222.07
IUPAC Name4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
SMILESCC(C)c1n[nH]c(=S)n1CCN.Cl
InChIInChI=1S/C7H14N4S.ClH/c1-5(2)6-9-10-7(12)11(6)4-3-8;/h5H,3-4,8H2,1-2H3,(H,10,12);1H
InChIKeyVPZPUFIWOOCFBD-UHFFFAOYSA-N
XLogP1.44
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.75
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride?
The IUPAC name of 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride (CID 54594525) is 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride.
What is the SMILES notation for 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride?
The canonical SMILES for 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride is CC(C)c1n[nH]c(=S)n1CCN.Cl.
What is the InChIKey of 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride?
The InChIKey is VPZPUFIWOOCFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S.ClH/c1-5(2)6-9-10-7(12)11(6)4-3-8;/h5H,3-4,8H2,1-2H3,(H,10,12);1H.
What are the key properties of 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride?
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride has a molecular weight of 222.75 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride is sourced from PubChem (CID 54594525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).