(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate

C18H16FN3O2 — CID 50764009

IUPAC(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1cccc(COC(=O)c2nnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C18H16FN3O2/c1-12-5-3-6-14(9-12)11-24-18(23)17-13(2)22(21-20-17)16-8-4-7-15(19)10-16/h3-10H,11H2,1-2H3
InChIKeyKIYWQTXRPFRXMS-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.38
Rot. Bonds4

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

(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50764009) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID50764009
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1cccc(COC(=O)c2nnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C18H16FN3O2/c1-12-5-3-6-14(9-12)11-24-18(23)17-13(2)22(21-20-17)16-8-4-7-15(19)10-16/h3-10H,11H2,1-2H3
InChIKeyKIYWQTXRPFRXMS-UHFFFAOYSA-N
XLogP3.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585869
(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166360151
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763843
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166192448

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 50764009) is (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is Cc1cccc(COC(=O)c2nnn(-c3cccc(F)c3)c2C)c1.
What is the InChIKey of (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is KIYWQTXRPFRXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-12-5-3-6-14(9-12)11-24-18(23)17-13(2)22(21-20-17)16-8-4-7-15(19)10-16/h3-10H,11H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50764009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).