methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate

C12H9FN4O2 — CID 103912299

IUPACmethyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cccc(C#N)c2F)n1
InChIInChI=1S/C12H9FN4O2/c1-19-12(18)11-15-7-17(16-11)6-9-4-2-3-8(5-14)10(9)13/h2-4,7H,6H2,1H3
InChIKeyHYVFJNBFTHUTTQ-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.12
Rot. Bonds3

About methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 103912299) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID103912299
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cccc(C#N)c2F)n1
InChIInChI=1S/C12H9FN4O2/c1-19-12(18)11-15-7-17(16-11)6-9-4-2-3-8(5-14)10(9)13/h2-4,7H,6H2,1H3
InChIKeyHYVFJNBFTHUTTQ-UHFFFAOYSA-N
XLogP1.12
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 103912299) is methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2cccc(C#N)c2F)n1.
What is the InChIKey of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is HYVFJNBFTHUTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c1-19-12(18)11-15-7-17(16-11)6-9-4-2-3-8(5-14)10(9)13/h2-4,7H,6H2,1H3.
What are the key properties of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 260.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 103912299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).