methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate

C21H15FN4O2 — CID 10133977

IUPACmethyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H15FN4O2/c1-28-21(27)16-4-8-18(9-5-16)26-20(15-10-12-23-13-11-15)19(24-25-26)14-2-6-17(22)7-3-14/h2-13H,1H3
InChIKeyDCAHSMRQQCKPGZ-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate

methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate (PubChem CID 10133977) has the molecular formula C21H15FN4O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate
PubChem CID10133977
Molecular FormulaC21H15FN4O2
Molecular Weight374.38 g/mol
Exact Mass374.12
IUPAC Namemethyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H15FN4O2/c1-28-21(27)16-4-8-18(9-5-16)26-20(15-10-12-23-13-11-15)19(24-25-26)14-2-6-17(22)7-3-14/h2-13H,1H3
InChIKeyDCAHSMRQQCKPGZ-UHFFFAOYSA-N
XLogP3.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate 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 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate (CID 10133977) is methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.
What is the InChIKey of methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate?
The InChIKey is DCAHSMRQQCKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O2/c1-28-21(27)16-4-8-18(9-5-16)26-20(15-10-12-23-13-11-15)19(24-25-26)14-2-6-17(22)7-3-14/h2-13H,1H3.
What are the key properties of methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate?
methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate has a molecular weight of 374.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate is sourced from PubChem (CID 10133977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).