methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

C19H16F3N3O2 — CID 123624123

IUPACmethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H16F3N3O2/c1-27-17(26)11-4-13-2-5-14(6-3-13)18-23-12-25(24-18)16-9-7-15(8-10-16)19(20,21)22/h2-3,5-10,12H,4,11H2,1H3
InChIKeyHQUAPQFKRDEDFM-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (PubChem CID 123624123) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
PubChem CID123624123
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Namemethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H16F3N3O2/c1-27-17(26)11-4-13-2-5-14(6-3-13)18-23-12-25(24-18)16-9-7-15(8-10-16)19(20,21)22/h2-3,5-10,12H,4,11H2,1H3
InChIKeyHQUAPQFKRDEDFM-UHFFFAOYSA-N
XLogP4.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (CID 123624123) is methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The InChIKey is HQUAPQFKRDEDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-27-17(26)11-4-13-2-5-14(6-3-13)18-23-12-25(24-18)16-9-7-15(8-10-16)19(20,21)22/h2-3,5-10,12H,4,11H2,1H3.
What are the key properties of methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate has a molecular weight of 375.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 123624123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).