lithium 5-methyl-1-phenyl-1,2,4-triazole

C9H8LiN3 — CID 58162954

IUPAClithium 5-methyl-1-phenyl-1,2,4-triazole
SMILESCc1ncnn1-c1[c-]cccc1.[Li+]
InChIInChI=1S/C9H8N3.Li/c1-8-10-7-11-12(8)9-5-3-2-4-6-9;/h2-5,7H,1H3;/q-1;+1
InChIKeyNUEYAAKRKOEDIG-UHFFFAOYSA-N
MW165.12 g/mol
LogP-1.62
Rot. Bonds1

About lithium 5-methyl-1-phenyl-1,2,4-triazole

lithium 5-methyl-1-phenyl-1,2,4-triazole (PubChem CID 58162954) has the molecular formula C9H8LiN3 and a molecular weight of 165.12 g/mol. Its IUPAC name is lithium 5-methyl-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Namelithium 5-methyl-1-phenyl-1,2,4-triazole
PubChem CID58162954
Molecular FormulaC9H8LiN3
Molecular Weight165.12 g/mol
Exact Mass165.09
IUPAC Namelithium 5-methyl-1-phenyl-1,2,4-triazole
SMILESCc1ncnn1-c1[c-]cccc1.[Li+]
InChIInChI=1S/C9H8N3.Li/c1-8-10-7-11-12(8)9-5-3-2-4-6-9;/h2-5,7H,1H3;/q-1;+1
InChIKeyNUEYAAKRKOEDIG-UHFFFAOYSA-N
XLogP-1.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

lithium 5H-[1,2,4]triazolo[1,5-a]pyridin-5-ide
CID 134971062
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
5-Methyl-1-phenyl-1,2,4-triazole;platinum
CID 58162916
3-Ethyl-1-phenyl-1,2,4-triazole;iridium
CID 58621100
3-Ethyl-1-phenyl-1,2,4-triazole;rhodium
CID 58621473
CID 59806643
CID 59806643
6-bromo-7-methyl-5H-[1,2,4]triazolo[1,5-c]pyrimidine
CID 87139281
1-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 117607455
1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine
CID 118335663
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
1-Buta-1,3-dienyl-5-methyl-1,2,4-triazole
CID 123844108

Frequently Asked Questions

What is the IUPAC name of lithium 5-methyl-1-phenyl-1,2,4-triazole?
The IUPAC name of lithium 5-methyl-1-phenyl-1,2,4-triazole (CID 58162954) is lithium 5-methyl-1-phenyl-1,2,4-triazole.
What is the SMILES notation for lithium 5-methyl-1-phenyl-1,2,4-triazole?
The canonical SMILES for lithium 5-methyl-1-phenyl-1,2,4-triazole is Cc1ncnn1-c1[c-]cccc1.[Li+].
What is the InChIKey of lithium 5-methyl-1-phenyl-1,2,4-triazole?
The InChIKey is NUEYAAKRKOEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N3.Li/c1-8-10-7-11-12(8)9-5-3-2-4-6-9;/h2-5,7H,1H3;/q-1;+1.
What are the key properties of lithium 5-methyl-1-phenyl-1,2,4-triazole?
lithium 5-methyl-1-phenyl-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of -1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-methyl-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 58162954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).