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

C16H14FN9 — CID 46518769

IUPAC(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(-n3cncn3)c(F)c2)n1
InChIInChI=1S/C16H14FN9/c1-25(2)16-23-14(22-15(19)24-16)11(7-18)5-10-3-4-13(12(17)6-10)26-9-20-8-21-26/h3-6,8-9H,1-2H3,(H2,19,22,23,24)/b11-5+
InChIKeyPQKBBGDAAXUCJO-VZUCSPMQSA-N
MW351.35 g/mol
LogP1.30
Rot. Bonds4

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

(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile (PubChem CID 46518769) has the molecular formula C16H14FN9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
PubChem CID46518769
Molecular FormulaC16H14FN9
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
SMILESCN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(-n3cncn3)c(F)c2)n1
InChIInChI=1S/C16H14FN9/c1-25(2)16-23-14(22-15(19)24-16)11(7-18)5-10-3-4-13(12(17)6-10)26-9-20-8-21-26/h3-6,8-9H,1-2H3,(H2,19,22,23,24)/b11-5+
InChIKeyPQKBBGDAAXUCJO-VZUCSPMQSA-N
XLogP1.30
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile (CID 46518769) is (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile is CN(C)c1nc(N)nc(/C(C#N)=C/c2ccc(-n3cncn3)c(F)c2)n1.
What is the InChIKey of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is PQKBBGDAAXUCJO-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H14FN9/c1-25(2)16-23-14(22-15(19)24-16)11(7-18)5-10-3-4-13(12(17)6-10)26-9-20-8-21-26/h3-6,8-9H,1-2H3,(H2,19,22,23,24)/b11-5+.
What are the key properties of (E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 351.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 46518769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).