methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate

C6H8FN3O2 — CID 59138065

IUPACmethyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(C)nc1CF
InChIInChI=1S/C6H8FN3O2/c1-10-8-4(3-7)5(9-10)6(11)12-2/h3H2,1-2H3
InChIKeyDNKXQZIFZBSFNH-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.07
Rot. Bonds2

About methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate

methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate (PubChem CID 59138065) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate
PubChem CID59138065
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Namemethyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(C)nc1CF
InChIInChI=1S/C6H8FN3O2/c1-10-8-4(3-7)5(9-10)6(11)12-2/h3H2,1-2H3
InChIKeyDNKXQZIFZBSFNH-UHFFFAOYSA-N
XLogP0.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate?
The IUPAC name of methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate (CID 59138065) is methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate is COC(=O)c1nn(C)nc1CF.
What is the InChIKey of methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate?
The InChIKey is DNKXQZIFZBSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-10-8-4(3-7)5(9-10)6(11)12-2/h3H2,1-2H3.
What are the key properties of methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate?
methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate has a molecular weight of 173.15 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate is sourced from PubChem (CID 59138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).