3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H11F3N8 — CID 169344960

IUPAC3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1nccn1-c1ccc(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H11F3N8/c1-9-20-4-5-26(9)13-3-2-11(15(16,17)18)6-12(13)21-8-10(7-19)14-22-24-25-23-14/h2-6,8,21H,1H3,(H,22,23,24,25)
InChIKeyDZBWJENVZIUZIJ-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.69
Rot. Bonds4

About 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344960) has the molecular formula C15H11F3N8 and a molecular weight of 360.30 g/mol. Its IUPAC name is 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344960
Molecular FormulaC15H11F3N8
Molecular Weight360.30 g/mol
Exact Mass360.11
IUPAC Name3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1nccn1-c1ccc(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H11F3N8/c1-9-20-4-5-26(9)13-3-2-11(15(16,17)18)6-12(13)21-8-10(7-19)14-22-24-25-23-14/h2-6,8,21H,1H3,(H,22,23,24,25)
InChIKeyDZBWJENVZIUZIJ-UHFFFAOYSA-N
XLogP2.69
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.69
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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Related Compounds

3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345431
2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169346124
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344997
3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344818
3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345154
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344237
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346310
3-[5-(difluoromethoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344628
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344960) is 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1nccn1-c1ccc(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is DZBWJENVZIUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N8/c1-9-20-4-5-26(9)13-3-2-11(15(16,17)18)6-12(13)21-8-10(7-19)14-22-24-25-23-14/h2-6,8,21H,1H3,(H,22,23,24,25).
What are the key properties of 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 360.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).