(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C38H39F3N12O3 — CID 157098272

IUPAC(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCN(N)c1ccccn1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NN(C)c3ccccn3)n2)c1
InChIInChI=1S/C19H20N6O.C13H10F3N3O2.C6H9N3/c1-14-10-15(2)12-16(11-14)19-21-13-25(23-19)9-7-18(26)22-24(3)17-6-4-5-8-20-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9(7)6-4-2-3-5-8-6/h4-13H,1-3H3,(H,22,26);2-7H,1H3,(H,20,21);2-5H,7H2,1H3/b9-7-;3-2-;
InChIKeyAFLRCZFUGIMOSV-FFLXGSLBSA-N
MW768.81 g/mol
LogP5.81
Rot. Bonds9

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 157098272) has the molecular formula C38H39F3N12O3 and a molecular weight of 768.81 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID157098272
Molecular FormulaC38H39F3N12O3
Molecular Weight768.81 g/mol
Exact Mass768.32
IUPAC Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCN(N)c1ccccn1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NN(C)c3ccccn3)n2)c1
InChIInChI=1S/C19H20N6O.C13H10F3N3O2.C6H9N3/c1-14-10-15(2)12-16(11-14)19-21-13-25(23-19)9-7-18(26)22-24(3)17-6-4-5-8-20-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9(7)6-4-2-3-5-8-6/h4-13H,1-3H3,(H,22,26);2-7H,1H3,(H,20,21);2-5H,7H2,1H3/b9-7-;3-2-;
InChIKeyAFLRCZFUGIMOSV-FFLXGSLBSA-N
XLogP5.81
TPSA186.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.81
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid with MolForge

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Related Compounds

Verdinexor
CID 71492799
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078066
4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078068
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-methyl-N'-(pyridin-2-yl)acrylohydrazide
CID 71492984
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-methyl-N'-(3-methylpyridin-2-yl)acrylohydrazide
CID 71492986
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(5-methylpyridin-2-yl)acrylohydrazide
CID 71492987
Verdinexor hydrochloride
CID 73425535
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
CID 77992669
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide
CID 77992743
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide
CID 77992745
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide
CID 77992746
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
CID 90349257

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 157098272) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CN(N)c1ccccn1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NN(C)c3ccccn3)n2)c1.
What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is AFLRCZFUGIMOSV-FFLXGSLBSA-N. The full InChI is InChI=1S/C19H20N6O.C13H10F3N3O2.C6H9N3/c1-14-10-15(2)12-16(11-14)19-21-13-25(23-19)9-7-18(26)22-24(3)17-6-4-5-8-20-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9(7)6-4-2-3-5-8-6/h4-13H,1-3H3,(H,22,26);2-7H,1H3,(H,20,21);2-5H,7H2,1H3/b9-7-;3-2-;.
What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 768.81 g/mol, XLogP of 5.81, 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-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-methyl-N'-pyridin-2-ylprop-2-enehydrazide;1-methyl-1-pyridin-2-ylhydrazine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 157098272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).