(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

C37H47F8I3N10O5S — CID 159072378

About (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

(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 (PubChem CID 159072378) has the molecular formula C37H47F8I3N10O5S and a molecular weight of 1276.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159072378
• Molecular Formula: C37H47F8I3N10O5S
• Molecular Weight: 1276.61 g/mol
• Exact Mass: 1276.05
• IUPAC Name: (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
• SMILES: C.CC(C)CC(=O)NN.CC(C)CC(=O)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.IC(I)I
• InChI: InChI=1S/C17H17F8N5O2S.C13H13N3O2.C5H12N2O.CHI3.CH4/c1-10(2)5-15(32)28-27-14(31)3-4-30-9-26-16(29-30)11-6-12(17(18,19)20)8-13(7-11)33(21,22,23,24)25;1-9-5-10(2)7-11(6-9)13-14-8-16(15-13)4-3-12(17)18;1-4(2)3-5(8)7-6;2-1(3)4;/h3-4,6-10H,5H2,1-2H3,(H,27,31)(H,28,32);3-8H,1-2H3,(H,17,18);4H,3,6H2,1-2H3,(H,7,8);1H;1H4/b2*4-3-
• InChIKey: JZVBTTFZPOTHDM-VGKOASNMSA-N
• XLogP: 10.64
• TPSA: 212.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.61
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC(C)CC(=O)NN.CC(C)CC(=O)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.IC(I)I.

What is the InChIKey of (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?

The InChIKey is JZVBTTFZPOTHDM-VGKOASNMSA-N. The full InChI is InChI=1S/C17H17F8N5O2S.C13H13N3O2.C5H12N2O.CHI3.CH4/c1-10(2)5-15(32)28-27-14(31)3-4-30-9-26-16(29-30)11-6-12(17(18,19)20)8-13(7-11)33(21,22,23,24)25;1-9-5-10(2)7-11(6-9)13-14-8-16(15-13)4-3-12(17)18;1-4(2)3-5(8)7-6;2-1(3)4;/h3-4,6-10H,5H2,1-2H3,(H,27,31)(H,28,32);3-8H,1-2H3,(H,17,18);4H,3,6H2,1-2H3,(H,7,8);1H;1H4/b2*4-3-;;;.

What are the key properties of (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?

(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 has a molecular weight of 1276.61 g/mol, XLogP of 10.64, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159072378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).