(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

C41H38F12N12O3 — CID 163751823

IUPAC(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
SMILESC.Cc1cnc(C(C)N)nc1.Cc1cnc(C(C)NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1.O=C(O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F6N6O.C13H7F6N3O2.C7H11N3.CH4/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;14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-20-6-22(21-11)2-1-10(23)24;1-5-3-9-7(6(2)8)10-4-5;/h3-10,12H,1-2H3,(H,30,33);1-6H,(H,23,24);3-4,6H,8H2,1-2H3;1H4/b4-3-;2-1-;;
InChIKeyLQPYSWFNQOKFBU-MZCFBZQJSA-N
MW974.81 g/mol
LogP9.41
Rot. Bonds9

About (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

(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 (PubChem CID 163751823) has the molecular formula C41H38F12N12O3 and a molecular weight of 974.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163751823
Molecular FormulaC41H38F12N12O3
Molecular Weight974.81 g/mol
Exact Mass974.30
IUPAC Name(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
SMILESC.Cc1cnc(C(C)N)nc1.Cc1cnc(C(C)NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1.O=C(O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F6N6O.C13H7F6N3O2.C7H11N3.CH4/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;14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-20-6-22(21-11)2-1-10(23)24;1-5-3-9-7(6(2)8)10-4-5;/h3-10,12H,1-2H3,(H,30,33);1-6H,(H,23,24);3-4,6H,8H2,1-2H3;1H4/b4-3-;2-1-;;
InChIKeyLQPYSWFNQOKFBU-MZCFBZQJSA-N
XLogP9.41
TPSA205.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.81
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;iodoform;methane;3-methylbutanehydrazide;3-methyl-N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]butanehydrazide
CID 159072378
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
[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
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]-N'-(6-chloropyrimidin-4-yl)prop-2-enehydrazide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(6-chloropyrimidin-4-yl)hydrazine
CID 160824144
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-(1,1-dioxothiolan-3-yl)prop-2-enehydrazide;(1,1-dioxothiolan-3-yl)hydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 159501423
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.Cc1cnc(C(C)N)nc1.Cc1cnc(C(C)NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1.O=C(O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (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?
The InChIKey is LQPYSWFNQOKFBU-MZCFBZQJSA-N. The full InChI is InChI=1S/C20H16F6N6O.C13H7F6N3O2.C7H11N3.CH4/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;14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-20-6-22(21-11)2-1-10(23)24;1-5-3-9-7(6(2)8)10-4-5;/h3-10,12H,1-2H3,(H,30,33);1-6H,(H,23,24);3-4,6H,8H2,1-2H3;1H4/b4-3-;2-1-;;.
What are the key properties of (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?
(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 has a molecular weight of 974.81 g/mol, XLogP of 9.41, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163751823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).