(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate

C17H14FN3O2 — CID 50742900

IUPAC(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2cccc(F)c2)nnn1-c1ccccc1
InChIInChI=1S/C17H14FN3O2/c1-12-16(19-20-21(12)15-8-3-2-4-9-15)17(22)23-11-13-6-5-7-14(18)10-13/h2-10H,11H2,1H3
InChIKeyOEXWDBZZFGINMX-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.07
Rot. Bonds4

About (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate

(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate (PubChem CID 50742900) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
PubChem CID50742900
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2cccc(F)c2)nnn1-c1ccccc1
InChIInChI=1S/C17H14FN3O2/c1-12-16(19-20-21(12)15-8-3-2-4-9-15)17(22)23-11-13-6-5-7-14(18)10-13/h2-10H,11H2,1H3
InChIKeyOEXWDBZZFGINMX-UHFFFAOYSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585869
(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
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
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166360151
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate (CID 50742900) is (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate is Cc1c(C(=O)OCc2cccc(F)c2)nnn1-c1ccccc1.
What is the InChIKey of (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate?
The InChIKey is OEXWDBZZFGINMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-12-16(19-20-21(12)15-8-3-2-4-9-15)17(22)23-11-13-6-5-7-14(18)10-13/h2-10H,11H2,1H3.
What are the key properties of (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate?
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate is sourced from PubChem (CID 50742900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).