lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate

C5H4F2LiN3O2 — CID 169162817

IUPAClithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(C(F)F)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C5H5F2N3O2.Li/c1-10-4(5(11)12)8-3(9-10)2(6)7;/h2H,1H3,(H,11,12);/q;+1/p-1
InChIKeyHIEXFCOMBRFJBZ-UHFFFAOYSA-M
MW183.04 g/mol
LogP-3.88
Rot. Bonds2

About lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate

lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 169162817) has the molecular formula C5H4F2LiN3O2 and a molecular weight of 183.04 g/mol. Its IUPAC name is lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namelithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
PubChem CID169162817
Molecular FormulaC5H4F2LiN3O2
Molecular Weight183.04 g/mol
Exact Mass183.04
IUPAC Namelithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(C(F)F)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C5H5F2N3O2.Li/c1-10-4(5(11)12)8-3(9-10)2(6)7;/h2H,1H3,(H,11,12);/q;+1/p-1
InChIKeyHIEXFCOMBRFJBZ-UHFFFAOYSA-M
XLogP-3.88
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 5-3.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate (CID 169162817) is lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate is Cn1nc(C(F)F)nc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HIEXFCOMBRFJBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F2N3O2.Li/c1-10-4(5(11)12)8-3(9-10)2(6)7;/h2H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 183.04 g/mol, XLogP of -3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 169162817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).