lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

C6H6LiN3O2 — CID 138039840

IUPAClithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESO=C([O-])[C@@H]1C[C@H]1c1ncn[nH]1.[Li+]
InChIInChI=1S/C6H7N3O2.Li/c10-6(11)4-1-3(4)5-7-2-8-9-5;/h2-4H,1H2,(H,10,11)(H,7,8,9);/q;+1/p-1/t3-,4-;/m1./s1
InChIKeyAUXUAZNNALINFB-VKKIDBQXSA-M
MW159.07 g/mol
LogP-4.34
Rot. Bonds2

About lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (PubChem CID 138039840) has the molecular formula C6H6LiN3O2 and a molecular weight of 159.07 g/mol. Its IUPAC name is lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namelithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
PubChem CID138039840
Molecular FormulaC6H6LiN3O2
Molecular Weight159.07 g/mol
Exact Mass159.06
IUPAC Namelithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESO=C([O-])[C@@H]1C[C@H]1c1ncn[nH]1.[Li+]
InChIInChI=1S/C6H7N3O2.Li/c10-6(11)4-1-3(4)5-7-2-8-9-5;/h2-4H,1H2,(H,10,11)(H,7,8,9);/q;+1/p-1/t3-,4-;/m1./s1
InChIKeyAUXUAZNNALINFB-VKKIDBQXSA-M
XLogP-4.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.07
LogP ≤ 5-4.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (CID 138039840) is lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is O=C([O-])[C@@H]1C[C@H]1c1ncn[nH]1.[Li+].
What is the InChIKey of lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is AUXUAZNNALINFB-VKKIDBQXSA-M. The full InChI is InChI=1S/C6H7N3O2.Li/c10-6(11)4-1-3(4)5-7-2-8-9-5;/h2-4H,1H2,(H,10,11)(H,7,8,9);/q;+1/p-1/t3-,4-;/m1./s1.
What are the key properties of lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 159.07 g/mol, XLogP of -4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium trans-(1R,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 138039840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).