1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride

C5H10Cl2N4 — CID 70453931

IUPAC1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride
SMILESC=CC(N)n1cncn1.Cl.Cl
InChIInChI=1S/C5H8N4.2ClH/c1-2-5(6)9-4-7-3-8-9;;/h2-5H,1,6H2;2*1H
InChIKeyFOIYVRDDLUZYEH-UHFFFAOYSA-N
MW197.07 g/mol
LogP0.76
Rot. Bonds2

About 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride

1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride (PubChem CID 70453931) has the molecular formula C5H10Cl2N4 and a molecular weight of 197.07 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride
PubChem CID70453931
Molecular FormulaC5H10Cl2N4
Molecular Weight197.07 g/mol
Exact Mass196.03
IUPAC Name1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride
SMILESC=CC(N)n1cncn1.Cl.Cl
InChIInChI=1S/C5H8N4.2ClH/c1-2-5(6)9-4-7-3-8-9;;/h2-5H,1,6H2;2*1H
InChIKeyFOIYVRDDLUZYEH-UHFFFAOYSA-N
XLogP0.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride?
The IUPAC name of 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride (CID 70453931) is 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride is C=CC(N)n1cncn1.Cl.Cl.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride?
The InChIKey is FOIYVRDDLUZYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4.2ClH/c1-2-5(6)9-4-7-3-8-9;;/h2-5H,1,6H2;2*1H.
What are the key properties of 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride?
1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride has a molecular weight of 197.07 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)prop-2-en-1-amine;dihydrochloride is sourced from PubChem (CID 70453931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).