2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile

C10H5F3N6 — CID 169342350

IUPAC2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(F)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C10H5F3N6/c11-7-1-6(2-8(12)9(7)13)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,16,17,18,19)
InChIKeyYSYWBVCKBXUCDI-UHFFFAOYSA-N
MW266.19 g/mol
LogP1.59
Rot. Bonds3

About 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile

2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile (PubChem CID 169342350) has the molecular formula C10H5F3N6 and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
PubChem CID169342350
Molecular FormulaC10H5F3N6
Molecular Weight266.19 g/mol
Exact Mass266.05
IUPAC Name2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(F)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C10H5F3N6/c11-7-1-6(2-8(12)9(7)13)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,16,17,18,19)
InChIKeyYSYWBVCKBXUCDI-UHFFFAOYSA-N
XLogP1.59
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346568
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 169344733
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile (CID 169342350) is 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile is N#CC(=CNc1cc(F)c(F)c(F)c1)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile?
The InChIKey is YSYWBVCKBXUCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N6/c11-7-1-6(2-8(12)9(7)13)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,16,17,18,19).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile has a molecular weight of 266.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 169342350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).