3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide

C20H16F6N6O — CID 123970454

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
SMILESCc1cnc(C(C)NC(=O)C=Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1
InChIInChI=1S/C20H16F6N6O/c1-11-8-27-17(28-9-11)12(2)30-16(33)3-4-32-10-29-18(31-32)13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h3-10,12H,1-2H3,(H,30,33)
InChIKeyAACVCOZXYFSUIK-UHFFFAOYSA-N
MW470.38 g/mol
LogP4.43
Rot. Bonds5

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide (PubChem CID 123970454) has the molecular formula C20H16F6N6O and a molecular weight of 470.38 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
PubChem CID123970454
Molecular FormulaC20H16F6N6O
Molecular Weight470.38 g/mol
Exact Mass470.13
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
SMILESCc1cnc(C(C)NC(=O)C=Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1
InChIInChI=1S/C20H16F6N6O/c1-11-8-27-17(28-9-11)12(2)30-16(33)3-4-32-10-29-18(31-32)13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h3-10,12H,1-2H3,(H,30,33)
InChIKeyAACVCOZXYFSUIK-UHFFFAOYSA-N
XLogP4.43
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;1-(5-methylpyrimidin-2-yl)ethanamine
CID 163751823
1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 160728131
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 90077755
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
[1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite
CID 89403778
(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide
CID 146270574
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
CID 144523477
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide (CID 123970454) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide is Cc1cnc(C(C)NC(=O)C=Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide?
The InChIKey is AACVCOZXYFSUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N6O/c1-11-8-27-17(28-9-11)12(2)30-16(33)3-4-32-10-29-18(31-32)13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h3-10,12H,1-2H3,(H,30,33).
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide has a molecular weight of 470.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 123970454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).