2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C17H15ClF3N3O5 — CID 88859633

IUPAC2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H15ClF3N3O5/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21/h3-7,9-10H,8H2,1-2H3/b4-3-
InChIKeySTCKIKXAHYOBGG-ARJAWSKDSA-N
MW433.77 g/mol
LogP4.30
Rot. Bonds6

About 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 88859633) has the molecular formula C17H15ClF3N3O5 and a molecular weight of 433.77 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID88859633
Molecular FormulaC17H15ClF3N3O5
Molecular Weight433.77 g/mol
Exact Mass433.07
IUPAC Name2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H15ClF3N3O5/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21/h3-7,9-10H,8H2,1-2H3/b4-3-
InChIKeySTCKIKXAHYOBGG-ARJAWSKDSA-N
XLogP4.30
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 88859633) is 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.
What is the InChIKey of 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is STCKIKXAHYOBGG-ARJAWSKDSA-N. The full InChI is InChI=1S/C17H15ClF3N3O5/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21/h3-7,9-10H,8H2,1-2H3/b4-3-.
What are the key properties of 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 433.77 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 88859633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).