methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate

C10H12FN3O2 — CID 77212993

IUPACmethyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
SMILESCOC(=O)C1NNNC1c1ccc(F)cc1
InChIInChI=1S/C10H12FN3O2/c1-16-10(15)9-8(12-14-13-9)6-2-4-7(11)5-3-6/h2-5,8-9,12-14H,1H3
InChIKeyWLPIFEVCXUXODN-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.02
Rot. Bonds2

About methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate

methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate (PubChem CID 77212993) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
PubChem CID77212993
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Namemethyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
SMILESCOC(=O)C1NNNC1c1ccc(F)cc1
InChIInChI=1S/C10H12FN3O2/c1-16-10(15)9-8(12-14-13-9)6-2-4-7(11)5-3-6/h2-5,8-9,12-14H,1H3
InChIKeyWLPIFEVCXUXODN-UHFFFAOYSA-N
XLogP0.02
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4-fluorophenyl)phenyl]triazolidine-4-carboxylic acid
CID 171664113
5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)triazolidine-4-carboxamide
CID 133108099
methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
CID 134087191
methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769868
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl (4R,5S)-5-(4-fluorophenyl)-2-methoxy-2-methyl-1,3-dioxolane-4-carboxylate
CID 15276470
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate
CID 146164336
6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid
CID 175118863
methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate
CID 72793138
methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate
CID 163626020

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate (CID 77212993) is methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate is COC(=O)C1NNNC1c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate?
The InChIKey is WLPIFEVCXUXODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-16-10(15)9-8(12-14-13-9)6-2-4-7(11)5-3-6/h2-5,8-9,12-14H,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate?
methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate has a molecular weight of 225.22 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate is sourced from PubChem (CID 77212993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).