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

C18H15ClFN3O2 — CID 27372734

IUPAC(2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccccc3Cl)c2C)cc1F
InChIInChI=1S/C18H15ClFN3O2/c1-11-7-8-14(9-16(11)20)23-12(2)17(21-22-23)18(24)25-10-13-5-3-4-6-15(13)19/h3-9H,10H2,1-2H3
InChIKeyYZSUIGKALWHDEB-UHFFFAOYSA-N
MW359.79 g/mol
LogP4.03
Rot. Bonds4

About (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

(2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27372734) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27372734
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Name(2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccccc3Cl)c2C)cc1F
InChIInChI=1S/C18H15ClFN3O2/c1-11-7-8-14(9-16(11)20)23-12(2)17(21-22-23)18(24)25-10-13-5-3-4-6-15(13)19/h3-9H,10H2,1-2H3
InChIKeyYZSUIGKALWHDEB-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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 27372734) is (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3ccccc3Cl)c2C)cc1F.
What is the InChIKey of (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is YZSUIGKALWHDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-11-7-8-14(9-16(11)20)23-12(2)17(21-22-23)18(24)25-10-13-5-3-4-6-15(13)19/h3-9H,10H2,1-2H3.
What are the key properties of (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
(2-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 (2-chlorophenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27372734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).