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

C38H40F3N11O3 — CID 158956324

IUPAC(Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine
SMILESC.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2cnn(/C=C\C(=O)NNc3ccccn3)n2)c1.NCc1ccccn1
InChIInChI=1S/C18H18N6O.C13H10F3N3O2.C6H8N2.CH4/c1-13-9-14(2)11-15(10-13)16-12-20-24(23-16)8-6-18(25)22-21-17-5-3-4-7-19-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;7-5-6-3-1-2-4-8-6;/h3-12H,1-2H3,(H,19,21)(H,22,25);2-7H,1H3,(H,20,21);1-4H,5,7H2;1H4/b8-6-;3-2-;;
InChIKeyJMAXBSMIJCOIHU-QCFXQDBASA-N
MW755.81 g/mol
LogP6.57
Rot. Bonds9

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

(Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine (PubChem CID 158956324) has the molecular formula C38H40F3N11O3 and a molecular weight of 755.81 g/mol. Its IUPAC name is (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine.

Molecular Properties

Compound Name(Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine
PubChem CID158956324
Molecular FormulaC38H40F3N11O3
Molecular Weight755.81 g/mol
Exact Mass755.33
IUPAC Name(Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine
SMILESC.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2cnn(/C=C\C(=O)NNc3ccccn3)n2)c1.NCc1ccccn1
InChIInChI=1S/C18H18N6O.C13H10F3N3O2.C6H8N2.CH4/c1-13-9-14(2)11-15(10-13)16-12-20-24(23-16)8-6-18(25)22-21-17-5-3-4-7-19-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;7-5-6-3-1-2-4-8-6;/h3-12H,1-2H3,(H,19,21)(H,22,25);2-7H,1H3,(H,20,21);1-4H,5,7H2;1H4/b8-6-;3-2-;;
InChIKeyJMAXBSMIJCOIHU-QCFXQDBASA-N
XLogP6.57
TPSA191.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
CID 45099937
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
2-methyl-N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 69319203
N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]butanamide;2,2,2-trifluoroacetic acid
CID 69322047
(S)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-((piperidin-4-ylamino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine 2,2,2-trifluoroacetate
CID 71074145
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 71074230
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(quinoxalin-2-yl)acrylohydrazide
CID 71493152
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
CID 77992809
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
CID 90349265
(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
CID 117732332
[3-[3-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium
CID 123466422

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine?
The IUPAC name of (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine (CID 158956324) is (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine.
What is the SMILES notation for (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine?
The canonical SMILES for (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine is C.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2cnn(/C=C\C(=O)NNc3ccccn3)n2)c1.NCc1ccccn1.
What is the InChIKey of (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine?
The InChIKey is JMAXBSMIJCOIHU-QCFXQDBASA-N. The full InChI is InChI=1S/C18H18N6O.C13H10F3N3O2.C6H8N2.CH4/c1-13-9-14(2)11-15(10-13)16-12-20-24(23-16)8-6-18(25)22-21-17-5-3-4-7-19-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;7-5-6-3-1-2-4-8-6;/h3-12H,1-2H3,(H,19,21)(H,22,25);2-7H,1H3,(H,20,21);1-4H,5,7H2;1H4/b8-6-;3-2-;;.
What are the key properties of (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine?
(Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine has a molecular weight of 755.81 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3,5-dimethylphenyl)triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanamine is sourced from PubChem (CID 158956324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).