lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate

C9H10LiN3O2S — CID 23688406

IUPAClithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate
SMILESO=C([O-])c1nc2c(s1)CN1CCCN1C2.[Li+]
InChIInChI=1S/C9H11N3O2S.Li/c13-9(14)8-10-6-4-11-2-1-3-12(11)5-7(6)15-8;/h1-5H2,(H,13,14);/q;+1/p-1
InChIKeyMQIRAZVIOOHLIN-UHFFFAOYSA-M
MW231.21 g/mol
LogP-3.55
Rot. Bonds1

About lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate

lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate (PubChem CID 23688406) has the molecular formula C9H10LiN3O2S and a molecular weight of 231.21 g/mol. Its IUPAC name is lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate.

Molecular Properties

Compound Namelithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate
PubChem CID23688406
Molecular FormulaC9H10LiN3O2S
Molecular Weight231.21 g/mol
Exact Mass231.07
IUPAC Namelithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate
SMILESO=C([O-])c1nc2c(s1)CN1CCCN1C2.[Li+]
InChIInChI=1S/C9H11N3O2S.Li/c13-9(14)8-10-6-4-11-2-1-3-12(11)5-7(6)15-8;/h1-5H2,(H,13,14);/q;+1/p-1
InChIKeyMQIRAZVIOOHLIN-UHFFFAOYSA-M
XLogP-3.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-3.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate with MolForge

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Related Compounds

5-methyl-4-thia-1,6,9-triazatricyclo[7.4.0.03,7]trideca-3(7),5-diene
CID 142198056
lithium;hydride;5-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine-2-carboxylic acid
CID 173095890
CID 112708599
CID 112708599
2,2-dimethyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propan-1-one
CID 83388806
tert-butyl 4-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-1-carboxylate
CID 139897525
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone
CID 71670505
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
N-[5-(2-cyclopropylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]methanesulfonamide
CID 128524025
N-[(1R,2S)-2-hydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 97352650
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
ethyl 5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylate
CID 61385458

Frequently Asked Questions

What is the IUPAC name of lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate?
The IUPAC name of lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate (CID 23688406) is lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate.
What is the SMILES notation for lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate?
The canonical SMILES for lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate is O=C([O-])c1nc2c(s1)CN1CCCN1C2.[Li+].
What is the InChIKey of lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate?
The InChIKey is MQIRAZVIOOHLIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11N3O2S.Li/c13-9(14)8-10-6-4-11-2-1-3-12(11)5-7(6)15-8;/h1-5H2,(H,13,14);/q;+1/p-1.
What are the key properties of lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate?
lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate has a molecular weight of 231.21 g/mol, XLogP of -3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-thia-1,6,9-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-5-carboxylate is sourced from PubChem (CID 23688406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).