propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C16H12ClF6N3O2 — CID 123196185

IUPACpropan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H12ClF6N3O2/c1-8(2)28-12(27)3-4-26-7-24-14(25-26)9-5-10(15(18,19)20)13(17)11(6-9)16(21,22)23/h3-8H,1-2H3
InChIKeyIHRQYOJQGVFKHR-UHFFFAOYSA-N
MW427.73 g/mol
LogP5.06
Rot. Bonds4

About propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 123196185) has the molecular formula C16H12ClF6N3O2 and a molecular weight of 427.73 g/mol. Its IUPAC name is propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID123196185
Molecular FormulaC16H12ClF6N3O2
Molecular Weight427.73 g/mol
Exact Mass427.05
IUPAC Namepropan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H12ClF6N3O2/c1-8(2)28-12(27)3-4-26-7-24-14(25-26)9-5-10(15(18,19)20)13(17)11(6-9)16(21,22)23/h3-8H,1-2H3
InChIKeyIHRQYOJQGVFKHR-UHFFFAOYSA-N
XLogP5.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.73
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386087
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386088
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385868
oxolan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385869
cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385870

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 123196185) is propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is IHRQYOJQGVFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6N3O2/c1-8(2)28-12(27)3-4-26-7-24-14(25-26)9-5-10(15(18,19)20)13(17)11(6-9)16(21,22)23/h3-8H,1-2H3.
What are the key properties of propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 427.73 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 123196185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).