(4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

C18H15ClFN3O2 — CID 27372737

IUPAC(4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccc(Cl)cc3)c2C)cc1F
InChIInChI=1S/C18H15ClFN3O2/c1-11-3-8-15(9-16(11)20)23-12(2)17(21-22-23)18(24)25-10-13-4-6-14(19)7-5-13/h3-9H,10H2,1-2H3
InChIKeyPIMDDMTVOGCIAV-UHFFFAOYSA-N
MW359.79 g/mol
LogP4.03
Rot. Bonds4

About (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

(4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27372737) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27372737
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Name(4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccc(Cl)cc3)c2C)cc1F
InChIInChI=1S/C18H15ClFN3O2/c1-11-3-8-15(9-16(11)20)23-12(2)17(21-22-23)18(24)25-10-13-4-6-14(19)7-5-13/h3-9H,10H2,1-2H3
InChIKeyPIMDDMTVOGCIAV-UHFFFAOYSA-N
XLogP4.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate 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 (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 27372737) is (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3ccc(Cl)cc3)c2C)cc1F.
What is the InChIKey of (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is PIMDDMTVOGCIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-11-3-8-15(9-16(11)20)23-12(2)17(21-22-23)18(24)25-10-13-4-6-14(19)7-5-13/h3-9H,10H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
(4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 359.79 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27372737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).