3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile

C24H13F6N5 — CID 175436877

IUPAC3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile
SMILESN#CC(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C24H13F6N5/c25-23(26,27)19-7-3-15(4-8-19)21-33-22(16-5-9-20(10-6-16)24(28,29)30)35(34-21)14-18(12-31)17-2-1-11-32-13-17/h1-11,13-14H
InChIKeyRMPQWVHDJPNAQH-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.57
Rot. Bonds4

About 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 175436877) has the molecular formula C24H13F6N5 and a molecular weight of 485.39 g/mol. Its IUPAC name is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile
PubChem CID175436877
Molecular FormulaC24H13F6N5
Molecular Weight485.39 g/mol
Exact Mass485.11
IUPAC Name3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile
SMILESN#CC(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C24H13F6N5/c25-23(26,27)19-7-3-15(4-8-19)21-33-22(16-5-9-20(10-6-16)24(28,29)30)35(34-21)14-18(12-31)17-2-1-11-32-13-17/h1-11,13-14H
InChIKeyRMPQWVHDJPNAQH-UHFFFAOYSA-N
XLogP6.57
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 175436790
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
CID 175436732
(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide
CID 175436737
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 175436831
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide
CID 175436762
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
(Z)-2-pyridin-3-yl-3-pyridin-4-ylprop-2-enenitrile
CID 19707387
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 175471750
(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 175436826
(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 10831558
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15486309

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile (CID 175436877) is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile is N#CC(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1cccnc1.
What is the InChIKey of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is RMPQWVHDJPNAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N5/c25-23(26,27)19-7-3-15(4-8-19)21-33-22(16-5-9-20(10-6-16)24(28,29)30)35(34-21)14-18(12-31)17-2-1-11-32-13-17/h1-11,13-14H.
What are the key properties of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile?
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 485.39 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 175436877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).