methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate

C16H13FN4O2 — CID 69093424

IUPACmethyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccn2)nn1Cc1ccccc1F
InChIInChI=1S/C16H13FN4O2/c1-23-16(22)15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)17/h2-9H,10H2,1H3
InChIKeyXTGVRKZKQLDFMF-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate

methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 69093424) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID69093424
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccn2)nn1Cc1ccccc1F
InChIInChI=1S/C16H13FN4O2/c1-23-16(22)15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)17/h2-9H,10H2,1H3
InChIKeyXTGVRKZKQLDFMF-UHFFFAOYSA-N
XLogP2.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate (CID 69093424) is methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2ccccn2)nn1Cc1ccccc1F.
What is the InChIKey of methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is XTGVRKZKQLDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-23-16(22)15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)17/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate?
methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 69093424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).