lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide

C12H12LiN3O3 — CID 172816163

IUPAClithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide
SMILESO=C(O)c1n[nH]c(C2CCc3ccccc32)n1.[Li+].[OH-]
InChIInChI=1S/C12H11N3O2.Li.H2O/c16-12(17)11-13-10(14-15-11)9-6-5-7-3-1-2-4-8(7)9;;/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15);;1H2/q;+1;/p-1
InChIKeySVIGDLZWRISFPX-UHFFFAOYSA-M
MW253.19 g/mol
LogP-1.59
Rot. Bonds2

About lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide

lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide (PubChem CID 172816163) has the molecular formula C12H12LiN3O3 and a molecular weight of 253.19 g/mol. Its IUPAC name is lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide
PubChem CID172816163
Molecular FormulaC12H12LiN3O3
Molecular Weight253.19 g/mol
Exact Mass253.10
IUPAC Namelithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide
SMILESO=C(O)c1n[nH]c(C2CCc3ccccc32)n1.[Li+].[OH-]
InChIInChI=1S/C12H11N3O2.Li.H2O/c16-12(17)11-13-10(14-15-11)9-6-5-7-3-1-2-4-8(7)9;;/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15);;1H2/q;+1;/p-1
InChIKeySVIGDLZWRISFPX-UHFFFAOYSA-M
XLogP-1.59
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide (CID 172816163) is lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide is O=C(O)c1n[nH]c(C2CCc3ccccc32)n1.[Li+].[OH-].
What is the InChIKey of lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide?
The InChIKey is SVIGDLZWRISFPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O2.Li.H2O/c16-12(17)11-13-10(14-15-11)9-6-5-7-3-1-2-4-8(7)9;;/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15);;1H2/q;+1;/p-1.
What are the key properties of lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide?
lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide has a molecular weight of 253.19 g/mol, XLogP of -1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 172816163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).