3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C12H7ClF3N3O3 — CID 70556471

IUPAC3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cn1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C12H7ClF3N3O3/c13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21/h1-6H,(H,20,21)
InChIKeySMUMNXIOKFLXDJ-UHFFFAOYSA-N
MW333.65 g/mol
LogP3.05
Rot. Bonds4

About 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 70556471) has the molecular formula C12H7ClF3N3O3 and a molecular weight of 333.65 g/mol. Its IUPAC name is 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID70556471
Molecular FormulaC12H7ClF3N3O3
Molecular Weight333.65 g/mol
Exact Mass333.01
IUPAC Name3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cn1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C12H7ClF3N3O3/c13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21/h1-6H,(H,20,21)
InChIKeySMUMNXIOKFLXDJ-UHFFFAOYSA-N
XLogP3.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 70556471) is 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is O=C(O)C=Cn1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is SMUMNXIOKFLXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O3/c13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21/h1-6H,(H,20,21).
What are the key properties of 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 333.65 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70556471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).