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

C21H18ClF3N4O2 — CID 66997022

IUPACpropan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(Nc3ccc(Cl)cc3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H18ClF3N4O2/c1-13(2)31-19(30)7-8-29-12-26-20(28-29)14-9-15(21(23,24)25)11-18(10-14)27-17-5-3-16(22)4-6-17/h3-13,27H,1-2H3
InChIKeyRITUOCUQYYOITC-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.78
Rot. Bonds6

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

propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66997022) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66997022
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Namepropan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(Nc3ccc(Cl)cc3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H18ClF3N4O2/c1-13(2)31-19(30)7-8-29-12-26-20(28-29)14-9-15(21(23,24)25)11-18(10-14)27-17-5-3-16(22)4-6-17/h3-13,27H,1-2H3
InChIKeyRITUOCUQYYOITC-UHFFFAOYSA-N
XLogP5.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66997022) is propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(Nc3ccc(Cl)cc3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is RITUOCUQYYOITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-13(2)31-19(30)7-8-29-12-26-20(28-29)14-9-15(21(23,24)25)11-18(10-14)27-17-5-3-16(22)4-6-17/h3-13,27H,1-2H3.
What are the key properties of propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 450.85 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66997022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).