3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H13FN8 — CID 169344818

IUPAC3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCc1nccn1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1F
InChIInChI=1S/C15H13FN8/c1-2-14-18-5-6-24(14)13-4-3-11(7-12(13)16)19-9-10(8-17)15-20-22-23-21-15/h3-7,9,19H,2H2,1H3,(H,20,21,22,23)
InChIKeyTXMBZAVHPMRBBY-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.06
Rot. Bonds5

About 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344818) has the molecular formula C15H13FN8 and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344818
Molecular FormulaC15H13FN8
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCc1nccn1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1F
InChIInChI=1S/C15H13FN8/c1-2-14-18-5-6-24(14)13-4-3-11(7-12(13)16)19-9-10(8-17)15-20-22-23-21-15/h3-7,9,19H,2H2,1H3,(H,20,21,22,23)
InChIKeyTXMBZAVHPMRBBY-UHFFFAOYSA-N
XLogP2.06
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344818) is 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCc1nccn1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1F.
What is the InChIKey of 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is TXMBZAVHPMRBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN8/c1-2-14-18-5-6-24(14)13-4-3-11(7-12(13)16)19-9-10(8-17)15-20-22-23-21-15/h3-7,9,19H,2H2,1H3,(H,20,21,22,23).
What are the key properties of 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 324.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).