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

C15H13ClF3N3O2 — CID 137470525

IUPACpropan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H13ClF3N3O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(17,18)19)7-12(16)6-10/h3-9H,1-2H3/b4-3+
InChIKeyQTBIMTNRXYGHER-ONEGZZNKSA-N
MW359.74 g/mol
LogP4.04
Rot. Bonds4

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

propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 137470525) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID137470525
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Namepropan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H13ClF3N3O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(17,18)19)7-12(16)6-10/h3-9H,1-2H3/b4-3+
InChIKeyQTBIMTNRXYGHER-ONEGZZNKSA-N
XLogP4.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 54.04
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
(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385919
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
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386183
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
ethyl (Z)-3-[5-(3-chlorophenyl)tetrazol-1-yl]prop-2-enoate
CID 44589690
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 137470525) is propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C/n1cnc(-c2cc(Cl)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is QTBIMTNRXYGHER-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(17,18)19)7-12(16)6-10/h3-9H,1-2H3/b4-3+.
What are the key properties of propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 359.74 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 137470525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).