(2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate

C18H15ClFN3O3 — CID 42586004

IUPAC(2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3ccccc3F)c2C)cc1Cl
InChIInChI=1S/C18H15ClFN3O3/c1-11-17(18(24)26-10-12-5-3-4-6-15(12)20)21-22-23(11)13-7-8-16(25-2)14(19)9-13/h3-9H,10H2,1-2H3
InChIKeyMCTIRUOFBHRMHJ-UHFFFAOYSA-N
MW375.79 g/mol
LogP3.73
Rot. Bonds5

About (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate

(2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42586004) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID42586004
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC Name(2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3ccccc3F)c2C)cc1Cl
InChIInChI=1S/C18H15ClFN3O3/c1-11-17(18(24)26-10-12-5-3-4-6-15(12)20)21-22-23(11)13-7-8-16(25-2)14(19)9-13/h3-9H,10H2,1-2H3
InChIKeyMCTIRUOFBHRMHJ-UHFFFAOYSA-N
XLogP3.73
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-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 (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 42586004) is (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-n2nnc(C(=O)OCc3ccccc3F)c2C)cc1Cl.
What is the InChIKey of (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is MCTIRUOFBHRMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c1-11-17(18(24)26-10-12-5-3-4-6-15(12)20)21-22-23(11)13-7-8-16(25-2)14(19)9-13/h3-9H,10H2,1-2H3.
What are the key properties of (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
(2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 375.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42586004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).