(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C19H18FN3O2 — CID 50763836

IUPAC(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccc(F)cc3)c2C)cc1C
InChIInChI=1S/C19H18FN3O2/c1-12-4-9-17(10-13(12)2)23-14(3)18(21-22-23)19(24)25-11-15-5-7-16(20)8-6-15/h4-10H,11H2,1-3H3
InChIKeyBWSQWLORDXAVFQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.69
Rot. Bonds4

About (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50763836) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID50763836
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccc(F)cc3)c2C)cc1C
InChIInChI=1S/C19H18FN3O2/c1-12-4-9-17(10-13(12)2)23-14(3)18(21-22-23)19(24)25-11-15-5-7-16(20)8-6-15/h4-10H,11H2,1-3H3
InChIKeyBWSQWLORDXAVFQ-UHFFFAOYSA-N
XLogP3.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585869
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 121020838
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585708
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 50763836) is (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3ccc(F)cc3)c2C)cc1C.
What is the InChIKey of (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is BWSQWLORDXAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-12-4-9-17(10-13(12)2)23-14(3)18(21-22-23)19(24)25-11-15-5-7-16(20)8-6-15/h4-10H,11H2,1-3H3.
What are the key properties of (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50763836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).