(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

C17H16N8 — CID 17403320

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C17H16N8/c1-24(2)17-22-15(21-16(19)23-17)13(9-18)8-12-10-20-25(11-12)14-6-4-3-5-7-14/h3-8,10-11H,1-2H3,(H2,19,21,22,23)/b13-8+
InChIKeyHIWKHZUVYLWPBY-MDWZMJQESA-N
MW332.37 g/mol
LogP1.77
Rot. Bonds4

About (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 17403320) has the molecular formula C17H16N8 and a molecular weight of 332.37 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID17403320
Molecular FormulaC17H16N8
Molecular Weight332.37 g/mol
Exact Mass332.15
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C17H16N8/c1-24(2)17-22-15(21-16(19)23-17)13(9-18)8-12-10-20-25(11-12)14-6-4-3-5-7-14/h3-8,10-11H,1-2H3,(H2,19,21,22,23)/b13-8+
InChIKeyHIWKHZUVYLWPBY-MDWZMJQESA-N
XLogP1.77
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 17403320) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C/c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is HIWKHZUVYLWPBY-MDWZMJQESA-N. The full InChI is InChI=1S/C17H16N8/c1-24(2)17-22-15(21-16(19)23-17)13(9-18)8-12-10-20-25(11-12)14-6-4-3-5-7-14/h3-8,10-11H,1-2H3,(H2,19,21,22,23)/b13-8+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 332.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 17403320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).