(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile

C21H16F3N5O — CID 86886508

IUPAC(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(F)c(F)c(F)c1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C21H16F3N5O/c22-17-11-14(12-18(23)19(17)24)10-15(13-25)20-26-27-21(28-6-8-30-9-7-28)29(20)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2/b15-10-
InChIKeyVPIIWXVHZJDAKO-GDNBJRDFSA-N
MW411.39 g/mol
LogP3.59
Rot. Bonds4

About (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile

(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile (PubChem CID 86886508) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
PubChem CID86886508
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(F)c(F)c(F)c1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C21H16F3N5O/c22-17-11-14(12-18(23)19(17)24)10-15(13-25)20-26-27-21(28-6-8-30-9-7-28)29(20)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2/b15-10-
InChIKeyVPIIWXVHZJDAKO-GDNBJRDFSA-N
XLogP3.59
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 3651506
3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 5052223
3-(3-bromo-4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 74646362
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
CID 4264934
(E)-3-(2,4-dimethoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 6042744
(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 44601712
3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 4688071
3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 76862677
3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile
CID 5044109
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
CID 15944949

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile (CID 86886508) is (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(F)c(F)c(F)c1)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile?
The InChIKey is VPIIWXVHZJDAKO-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-17-11-14(12-18(23)19(17)24)10-15(13-25)20-26-27-21(28-6-8-30-9-7-28)29(20)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2/b15-10-.
What are the key properties of (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile?
(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile has a molecular weight of 411.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 86886508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).