5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate

C55H67I6N9O8 — CID 158127995

IUPAC5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC.C#CC(=O)OC(C)C.CC(C)OC(=O)/C(I)=C\I.Cc1cc(C)cc(-c2ncn(/C=C(/I)C(=O)OC(C)C)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\I)C(=O)OC(C)C)n2)c1.Cc1cc(C)cc(-c2ncn[nH]2)c1.II
InChIInChI=1S/2C16H18IN3O2.C10H11N3.C6H8I2O2.C6H8O2.CH4.I2/c2*1-10(2)22-16(21)14(17)8-20-9-18-15(19-20)13-6-11(3)5-12(4)7-13;1-7-3-8(2)5-9(4-7)10-11-6-12-13-10;1-4(2)10-6(9)5(8)3-7;1-4-6(7)8-5(2)3;;1-2/h2*5-10H,1-4H3;3-6H,1-2H3,(H,11,12,13);3-4H,1-2H3;1,5H,2-3H3;1H4;/b14-8+;14-8-;;5-3+;;;
InChIKeyFSKQTYPBABIFGT-QSLHCZBPSA-N
MW1743.62 g/mol
LogP15.21
Rot. Bonds12

About 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate

5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate (PubChem CID 158127995) has the molecular formula C55H67I6N9O8 and a molecular weight of 1743.62 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate
PubChem CID158127995
Molecular FormulaC55H67I6N9O8
Molecular Weight1743.62 g/mol
Exact Mass1742.94
IUPAC Name5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC.C#CC(=O)OC(C)C.CC(C)OC(=O)/C(I)=C\I.Cc1cc(C)cc(-c2ncn(/C=C(/I)C(=O)OC(C)C)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\I)C(=O)OC(C)C)n2)c1.Cc1cc(C)cc(-c2ncn[nH]2)c1.II
InChIInChI=1S/2C16H18IN3O2.C10H11N3.C6H8I2O2.C6H8O2.CH4.I2/c2*1-10(2)22-16(21)14(17)8-20-9-18-15(19-20)13-6-11(3)5-12(4)7-13;1-7-3-8(2)5-9(4-7)10-11-6-12-13-10;1-4(2)10-6(9)5(8)3-7;1-4-6(7)8-5(2)3;;1-2/h2*5-10H,1-4H3;3-6H,1-2H3,(H,11,12,13);3-4H,1-2H3;1,5H,2-3H3;1H4;/b14-8+;14-8-;;5-3+;;;
InChIKeyFSKQTYPBABIFGT-QSLHCZBPSA-N
XLogP15.21
TPSA208.19 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.62
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate?
The IUPAC name of 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate (CID 158127995) is 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate?
The canonical SMILES for 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate is C.C#CC(=O)OC(C)C.CC(C)OC(=O)/C(I)=C\I.Cc1cc(C)cc(-c2ncn(/C=C(/I)C(=O)OC(C)C)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\I)C(=O)OC(C)C)n2)c1.Cc1cc(C)cc(-c2ncn[nH]2)c1.II.
What is the InChIKey of 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate?
The InChIKey is FSKQTYPBABIFGT-QSLHCZBPSA-N. The full InChI is InChI=1S/2C16H18IN3O2.C10H11N3.C6H8I2O2.C6H8O2.CH4.I2/c2*1-10(2)22-16(21)14(17)8-20-9-18-15(19-20)13-6-11(3)5-12(4)7-13;1-7-3-8(2)5-9(4-7)10-11-6-12-13-10;1-4(2)10-6(9)5(8)3-7;1-4-6(7)8-5(2)3;;1-2/h2*5-10H,1-4H3;3-6H,1-2H3,(H,11,12,13);3-4H,1-2H3;1,5H,2-3H3;1H4;/b14-8+;14-8-;;5-3+;;;.
What are the key properties of 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate?
5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate has a molecular weight of 1743.62 g/mol, XLogP of 15.21, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-1H-1,2,4-triazole;methane;molecular iodine;propan-2-yl (E)-2,3-diiodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-iodoprop-2-enoate;propan-2-yl prop-2-ynoate is sourced from PubChem (CID 158127995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).