lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride

C10H8F2LiN3O2 — CID 175422169

IUPAClithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride
SMILESO=C(O)c1n[nH]c(Cc2c(F)cccc2F)n1.[H-].[Li+]
InChIInChI=1S/C10H7F2N3O2.Li.H/c11-6-2-1-3-7(12)5(6)4-8-13-9(10(16)17)15-14-8;;/h1-3H,4H2,(H,16,17)(H,13,14,15);;/q;+1;-1
InChIKeyMGEHGLSZZKANBY-UHFFFAOYSA-N
MW247.13 g/mol
LogP-1.51
Rot. Bonds3

About lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride

lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride (PubChem CID 175422169) has the molecular formula C10H8F2LiN3O2 and a molecular weight of 247.13 g/mol. Its IUPAC name is lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride
PubChem CID175422169
Molecular FormulaC10H8F2LiN3O2
Molecular Weight247.13 g/mol
Exact Mass247.07
IUPAC Namelithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride
SMILESO=C(O)c1n[nH]c(Cc2c(F)cccc2F)n1.[H-].[Li+]
InChIInChI=1S/C10H7F2N3O2.Li.H/c11-6-2-1-3-7(12)5(6)4-8-13-9(10(16)17)15-14-8;;/h1-3H,4H2,(H,16,17)(H,13,14,15);;/q;+1;-1
InChIKeyMGEHGLSZZKANBY-UHFFFAOYSA-N
XLogP-1.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride?
The IUPAC name of lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride (CID 175422169) is lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride.
What is the SMILES notation for lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride?
The canonical SMILES for lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride is O=C(O)c1n[nH]c(Cc2c(F)cccc2F)n1.[H-].[Li+].
What is the InChIKey of lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride?
The InChIKey is MGEHGLSZZKANBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2.Li.H/c11-6-2-1-3-7(12)5(6)4-8-13-9(10(16)17)15-14-8;;/h1-3H,4H2,(H,16,17)(H,13,14,15);;/q;+1;-1.
What are the key properties of lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride?
lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride has a molecular weight of 247.13 g/mol, XLogP of -1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydride is sourced from PubChem (CID 175422169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).