2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile

C13H8F3N9 — CID 169346124

IUPAC2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1cc(C(F)(F)F)ccc1-n1cncn1)c1nn[nH]n1
InChIInChI=1S/C13H8F3N9/c14-13(15,16)9-1-2-11(25-7-18-6-20-25)10(3-9)19-5-8(4-17)12-21-23-24-22-12/h1-3,5-7,19H,(H,21,22,23,24)
InChIKeyBHPYOKVEUJVGGJ-UHFFFAOYSA-N
MW347.26 g/mol
LogP1.78
Rot. Bonds4

About 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile

2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 169346124) has the molecular formula C13H8F3N9 and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID169346124
Molecular FormulaC13H8F3N9
Molecular Weight347.26 g/mol
Exact Mass347.09
IUPAC Name2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1cc(C(F)(F)F)ccc1-n1cncn1)c1nn[nH]n1
InChIInChI=1S/C13H8F3N9/c14-13(15,16)9-1-2-11(25-7-18-6-20-25)10(3-9)19-5-8(4-17)12-21-23-24-22-12/h1-3,5-7,19H,(H,21,22,23,24)
InChIKeyBHPYOKVEUJVGGJ-UHFFFAOYSA-N
XLogP1.78
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344960
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-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345386
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346310
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346713
3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346540
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-[5-(difluoromethoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344628

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile (CID 169346124) is 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC(=CNc1cc(C(F)(F)F)ccc1-n1cncn1)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is BHPYOKVEUJVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N9/c14-13(15,16)9-1-2-11(25-7-18-6-20-25)10(3-9)19-5-8(4-17)12-21-23-24-22-12/h1-3,5-7,19H,(H,21,22,23,24).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 347.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 169346124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).