lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate

C8H10LiN3O2 — CID 138987751

IUPAClithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
SMILESO=C([O-])c1nnc2n1CCCCC2.[Li+]
InChIInChI=1S/C8H11N3O2.Li/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7;/h1-5H2,(H,12,13);/q;+1/p-1
InChIKeyXFRTUPLKBZHBFK-UHFFFAOYSA-M
MW187.13 g/mol
LogP-3.63
Rot. Bonds1

About lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate

lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate (PubChem CID 138987751) has the molecular formula C8H10LiN3O2 and a molecular weight of 187.13 g/mol. Its IUPAC name is lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate.

Molecular Properties

Compound Namelithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
PubChem CID138987751
Molecular FormulaC8H10LiN3O2
Molecular Weight187.13 g/mol
Exact Mass187.09
IUPAC Namelithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
SMILESO=C([O-])c1nnc2n1CCCCC2.[Li+]
InChIInChI=1S/C8H11N3O2.Li/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7;/h1-5H2,(H,12,13);/q;+1/p-1
InChIKeyXFRTUPLKBZHBFK-UHFFFAOYSA-M
XLogP-3.63
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.13
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713843
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent-2-enenitrile
CID 3426444
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
CID 62875346
3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724867
(Z)-3-hydroxy-3-(4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135498869
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 133268837
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 124847822
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 125175908
7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 77081164

Frequently Asked Questions

What is the IUPAC name of lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate?
The IUPAC name of lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate (CID 138987751) is lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate.
What is the SMILES notation for lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate?
The canonical SMILES for lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate is O=C([O-])c1nnc2n1CCCCC2.[Li+].
What is the InChIKey of lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate?
The InChIKey is XFRTUPLKBZHBFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O2.Li/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7;/h1-5H2,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate?
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate has a molecular weight of 187.13 g/mol, XLogP of -3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate is sourced from PubChem (CID 138987751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).