3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride

C7H10ClN5 — CID 70414230

IUPAC3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride
SMILESCN(C)C=C(C#N)n1cncn1.Cl
InChIInChI=1S/C7H9N5.ClH/c1-11(2)4-7(3-8)12-6-9-5-10-12;/h4-6H,1-2H3;1H
InChIKeyAUDIWLXUCVYULD-UHFFFAOYSA-N
MW199.65 g/mol
LogP0.58
Rot. Bonds2

About 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride

3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride (PubChem CID 70414230) has the molecular formula C7H10ClN5 and a molecular weight of 199.65 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride
PubChem CID70414230
Molecular FormulaC7H10ClN5
Molecular Weight199.65 g/mol
Exact Mass199.06
IUPAC Name3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride
SMILESCN(C)C=C(C#N)n1cncn1.Cl
InChIInChI=1S/C7H9N5.ClH/c1-11(2)4-7(3-8)12-6-9-5-10-12;/h4-6H,1-2H3;1H
InChIKeyAUDIWLXUCVYULD-UHFFFAOYSA-N
XLogP0.58
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.65
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride?
The IUPAC name of 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride (CID 70414230) is 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride is CN(C)C=C(C#N)n1cncn1.Cl.
What is the InChIKey of 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride?
The InChIKey is AUDIWLXUCVYULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5.ClH/c1-11(2)4-7(3-8)12-6-9-5-10-12;/h4-6H,1-2H3;1H.
What are the key properties of 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride?
3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride has a molecular weight of 199.65 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-(1,2,4-triazol-1-yl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 70414230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).