5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate

C32H31Cl2F6IN6O4 — CID 159250771

IUPAC5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
SMILESCC(C)OC(=O)/C=C\I.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H15ClF3N3O2.C10H7ClF3N3.C6H9IO2/c1-9(2)25-13(24)4-5-23-8-21-15(22-23)11-6-10(3)14(17)12(7-11)16(18,19)20;1-5-2-6(9-15-4-16-17-9)3-7(8(5)11)10(12,13)14;1-5(2)9-6(8)3-4-7/h4-9H,1-3H3;2-4H,1H3,(H,15,16,17);3-5H,1-2H3/b5-4-;;4-3-
InChIKeyKVGQOERUBBVWKQ-BEGPNLOMSA-N
MW875.44 g/mol
LogP9.69
Rot. Bonds7

About 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate

5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate (PubChem CID 159250771) has the molecular formula C32H31Cl2F6IN6O4 and a molecular weight of 875.44 g/mol. Its IUPAC name is 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate.

Molecular Properties

Compound Name5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
PubChem CID159250771
Molecular FormulaC32H31Cl2F6IN6O4
Molecular Weight875.44 g/mol
Exact Mass874.07
IUPAC Name5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
SMILESCC(C)OC(=O)/C=C\I.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H15ClF3N3O2.C10H7ClF3N3.C6H9IO2/c1-9(2)25-13(24)4-5-23-8-21-15(22-23)11-6-10(3)14(17)12(7-11)16(18,19)20;1-5-2-6(9-15-4-16-17-9)3-7(8(5)11)10(12,13)14;1-5(2)9-6(8)3-4-7/h4-9H,1-3H3;2-4H,1H3,(H,15,16,17);3-5H,1-2H3/b5-4-;;4-3-
InChIKeyKVGQOERUBBVWKQ-BEGPNLOMSA-N
XLogP9.69
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.44
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate with MolForge

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Related Compounds

(Z)-isopropyl 3-(3-(4-chloro-3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 86730372
propan-2-yl (E)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 89401980
propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 117731015
Propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 123196185
ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 144523463
4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 155247887
5-[3-isocyano-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-iodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157054078
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158511778
lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
CID 158687526
5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-iodoprop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158985997
5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
CID 160171414
methyl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-iodoprop-2-enoate;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 160357486

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The IUPAC name of 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate (CID 159250771) is 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate.
What is the SMILES notation for 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The canonical SMILES for 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate is CC(C)OC(=O)/C=C\I.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The InChIKey is KVGQOERUBBVWKQ-BEGPNLOMSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2.C10H7ClF3N3.C6H9IO2/c1-9(2)25-13(24)4-5-23-8-21-15(22-23)11-6-10(3)14(17)12(7-11)16(18,19)20;1-5-2-6(9-15-4-16-17-9)3-7(8(5)11)10(12,13)14;1-5(2)9-6(8)3-4-7/h4-9H,1-3H3;2-4H,1H3,(H,15,16,17);3-5H,1-2H3/b5-4-;;4-3-.
What are the key properties of 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate has a molecular weight of 875.44 g/mol, XLogP of 9.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate is sourced from PubChem (CID 159250771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).