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

C16H15F3N4O3 — CID 53385671

IUPACpropan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(C(N)=O)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H15F3N4O3/c1-9(2)26-13(24)3-4-23-8-21-15(22-23)11-5-10(14(20)25)6-12(7-11)16(17,18)19/h3-9H,1-2H3,(H2,20,25)/b4-3-
InChIKeyJZJZBLSZYCNXQB-ARJAWSKDSA-N
MW368.32 g/mol
LogP2.49
Rot. Bonds5

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

propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385671) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385671
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Namepropan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(C(N)=O)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H15F3N4O3/c1-9(2)26-13(24)3-4-23-8-21-15(22-23)11-5-10(14(20)25)6-12(7-11)16(17,18)19/h3-9H,1-2H3,(H2,20,25)/b4-3-
InChIKeyJZJZBLSZYCNXQB-ARJAWSKDSA-N
XLogP2.49
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.49
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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Related Compounds

ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
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-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291
ethyl (Z)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386396
propan-2-yl (Z)-3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503659
ethyl (E)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503668
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503720
propan-2-yl (Z)-3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503735

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385671) is propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(N)=O)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is JZJZBLSZYCNXQB-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-9(2)26-13(24)3-4-23-8-21-15(22-23)11-5-10(14(20)25)6-12(7-11)16(17,18)19/h3-9H,1-2H3,(H2,20,25)/b4-3-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 368.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).