(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile

C7H5F3N4 — CID 169172564

IUPAC(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile
SMILESN#C/C=C/c1cnnn1CC(F)(F)F
InChIInChI=1S/C7H5F3N4/c8-7(9,10)5-14-6(2-1-3-11)4-12-13-14/h1-2,4H,5H2/b2-1+
InChIKeyJGWVVXWRHAXVFH-OWOJBTEDSA-N
MW202.14 g/mol
LogP1.38
Rot. Bonds2

About (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile

(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile (PubChem CID 169172564) has the molecular formula C7H5F3N4 and a molecular weight of 202.14 g/mol. Its IUPAC name is (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile
PubChem CID169172564
Molecular FormulaC7H5F3N4
Molecular Weight202.14 g/mol
Exact Mass202.05
IUPAC Name(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile
SMILESN#C/C=C/c1cnnn1CC(F)(F)F
InChIInChI=1S/C7H5F3N4/c8-7(9,10)5-14-6(2-1-3-11)4-12-13-14/h1-2,4H,5H2/b2-1+
InChIKeyJGWVVXWRHAXVFH-OWOJBTEDSA-N
XLogP1.38
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]triazole
CID 89271238
Triazolo[1,5-a]azocine
CID 91143004
1-methyl-5-[(Z)-prop-1-enyl]triazole
CID 134466737
6,7-Dihydrotriazolo[1,5-a]pyridine
CID 135189508
5-[(1Z)-buta-1,3-dienyl]-1-ethenyltriazole;ethane
CID 143195751
5-[(1Z)-buta-1,3-dienyl]-1-ethenyltriazole
CID 143195752
lithium 6H-triazolo[1,5-a]pyridin-6-ide
CID 23706833
(E)-3-(1-methyltriazol-4-yl)prop-2-enenitrile
CID 130599092
1,9,10-Triazabicyclo[5.3.0]deca-2,3,5,7,9-pentaene
CID 143466266
6H-triazolo[1,5-a]azepine
CID 177189298

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile (CID 169172564) is (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile is N#C/C=C/c1cnnn1CC(F)(F)F.
What is the InChIKey of (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile?
The InChIKey is JGWVVXWRHAXVFH-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H5F3N4/c8-7(9,10)5-14-6(2-1-3-11)4-12-13-14/h1-2,4H,5H2/b2-1+.
What are the key properties of (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile?
(E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile has a molecular weight of 202.14 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,2,2-trifluoroethyl)triazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 169172564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).