(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide

C19H17F3N6O — CID 122518073

IUPAC(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C\C(=O)N(C)Cc3cncnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N6O/c1-13-5-15(7-16(6-13)19(20,21)22)18-25-12-28(26-18)4-3-17(29)27(2)10-14-8-23-11-24-9-14/h3-9,11-12H,10H2,1-2H3/b4-3-
InChIKeyNZTFMOWAPQYTAD-ARJAWSKDSA-N
MW402.38 g/mol
LogP3.19
Rot. Bonds5

About (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide

(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide (PubChem CID 122518073) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide
PubChem CID122518073
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C\C(=O)N(C)Cc3cncnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N6O/c1-13-5-15(7-16(6-13)19(20,21)22)18-25-12-28(26-18)4-3-17(29)27(2)10-14-8-23-11-24-9-14/h3-9,11-12H,10H2,1-2H3/b4-3-
InChIKeyNZTFMOWAPQYTAD-ARJAWSKDSA-N
XLogP3.19
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 122518077
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
CID 118281110
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide
CID 90342747
(Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 90349263
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
CID 169425290
3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one
CID 157301333
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide (CID 122518073) is (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide is Cc1cc(-c2ncn(/C=C\C(=O)N(C)Cc3cncnc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide?
The InChIKey is NZTFMOWAPQYTAD-ARJAWSKDSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-13-5-15(7-16(6-13)19(20,21)22)18-25-12-28(26-18)4-3-17(29)27(2)10-14-8-23-11-24-9-14/h3-9,11-12H,10H2,1-2H3/b4-3-.
What are the key properties of (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide?
(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide has a molecular weight of 402.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 122518073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).