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

C6H3F3N4 — CID 24975675

IUPAC(Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
SMILESN#C/C=C\c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H3F3N4/c7-6(8,9)5-11-4(12-13-5)2-1-3-10/h1-2H,(H,11,12,13)/b2-1-
InChIKeyAQTSXXJJNLPEOU-UPHRSURJSA-N
MW188.11 g/mol
LogP1.36
Rot. Bonds1

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

(Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (PubChem CID 24975675) has the molecular formula C6H3F3N4 and a molecular weight of 188.11 g/mol. Its IUPAC name is (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
PubChem CID24975675
Molecular FormulaC6H3F3N4
Molecular Weight188.11 g/mol
Exact Mass188.03
IUPAC Name(Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
SMILESN#C/C=C\c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H3F3N4/c7-6(8,9)5-11-4(12-13-5)2-1-3-10/h1-2H,(H,11,12,13)/b2-1-
InChIKeyAQTSXXJJNLPEOU-UPHRSURJSA-N
XLogP1.36
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 20684992
5-(2,2-difluoroethenyl)-3-(1-fluoroethenyl)-1H-1,2,4-triazole
CID 20684993
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole
CID 22956415
5-(2,2-difluoroethenyl)-3-(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
CID 59878505
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene
CID 90807730
1,1-difluoroethene;3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole
CID 91107740
5-(2,2-difluoroethenyl)-3-(1-fluoroethenyl)-1H-1,2,4-triazole;hydrate
CID 161840725

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (CID 24975675) is (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile is N#C/C=C\c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
The InChIKey is AQTSXXJJNLPEOU-UPHRSURJSA-N. The full InChI is InChI=1S/C6H3F3N4/c7-6(8,9)5-11-4(12-13-5)2-1-3-10/h1-2H,(H,11,12,13)/b2-1-.
What are the key properties of (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile?
(Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile has a molecular weight of 188.11 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 24975675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).