methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate

C11H12FN3O2 — CID 66968476

IUPACmethyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)N(C)NN1
InChIInChI=1S/C11H12FN3O2/c1-15-10(7-3-5-8(12)6-4-7)9(13-14-15)11(16)17-2/h3-6,13-14H,1-2H3
InChIKeyISRZVPIFEBYFLB-UHFFFAOYSA-N
MW237.23 g/mol
LogP0.62
Rot. Bonds2

About methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate

methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate (PubChem CID 66968476) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate
PubChem CID66968476
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Namemethyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)N(C)NN1
InChIInChI=1S/C11H12FN3O2/c1-15-10(7-3-5-8(12)6-4-7)9(13-14-15)11(16)17-2/h3-6,13-14H,1-2H3
InChIKeyISRZVPIFEBYFLB-UHFFFAOYSA-N
XLogP0.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate (CID 66968476) is methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)N(C)NN1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate?
The InChIKey is ISRZVPIFEBYFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-15-10(7-3-5-8(12)6-4-7)9(13-14-15)11(16)17-2/h3-6,13-14H,1-2H3.
What are the key properties of methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate?
methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-3-methyl-1,2-dihydrotriazole-5-carboxylate is sourced from PubChem (CID 66968476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).