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

C30H26Cl2F6N6O6 — CID 160897456

IUPAC5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.FC(F)(F)Oc1cc(Cl)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C15H13ClF3N3O3.C9H5ClF3N3O.C6H8O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;10-6-1-5(8-14-4-15-16-8)2-7(3-6)17-9(11,12)13;1-4-6(7)8-5(2)3/h3-9H,1-2H3;1-4H,(H,14,15,16);1,5H,2-3H3/b4-3-;;
InChIKeySPBGMMYMDYYCDL-GSBNXNDCSA-N
MW751.47 g/mol
LogP7.51
Rot. Bonds8

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

5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (PubChem CID 160897456) has the molecular formula C30H26Cl2F6N6O6 and a molecular weight of 751.47 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
PubChem CID160897456
Molecular FormulaC30H26Cl2F6N6O6
Molecular Weight751.47 g/mol
Exact Mass750.12
IUPAC Name5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.FC(F)(F)Oc1cc(Cl)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C15H13ClF3N3O3.C9H5ClF3N3O.C6H8O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;10-6-1-5(8-14-4-15-16-8)2-7(3-6)17-9(11,12)13;1-4-6(7)8-5(2)3/h3-9H,1-2H3;1-4H,(H,14,15,16);1,5H,2-3H3/b4-3-;;
InChIKeySPBGMMYMDYYCDL-GSBNXNDCSA-N
XLogP7.51
TPSA143.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.47
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The IUPAC name of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (CID 160897456) is 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is C#CC(=O)OC(C)C.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.FC(F)(F)Oc1cc(Cl)cc(-c2ncn[nH]2)c1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The InChIKey is SPBGMMYMDYYCDL-GSBNXNDCSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3.C9H5ClF3N3O.C6H8O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;10-6-1-5(8-14-4-15-16-8)2-7(3-6)17-9(11,12)13;1-4-6(7)8-5(2)3/h3-9H,1-2H3;1-4H,(H,14,15,16);1,5H,2-3H3/b4-3-;;.
What are the key properties of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate has a molecular weight of 751.47 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is sourced from PubChem (CID 160897456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).