sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide

C6H9N3NaO2- — CID 140668472

IUPACsodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide
SMILESCC(C)([C-]=O)n1cncn1.[Na+].[OH-]
InChIInChI=1S/C6H8N3O.Na.H2O/c1-6(2,3-10)9-5-7-4-8-9;;/h4-5H,1-2H3;;1H2/q-1;+1;/p-1
InChIKeyPMGYBXXMIOZZRB-UHFFFAOYSA-M
MW178.15 g/mol
LogP-3.05
Rot. Bonds2

About sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide

sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide (PubChem CID 140668472) has the molecular formula C6H9N3NaO2- and a molecular weight of 178.15 g/mol. Its IUPAC name is sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide.

Molecular Properties

Compound Namesodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide
PubChem CID140668472
Molecular FormulaC6H9N3NaO2-
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Namesodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide
SMILESCC(C)([C-]=O)n1cncn1.[Na+].[OH-]
InChIInChI=1S/C6H8N3O.Na.H2O/c1-6(2,3-10)9-5-7-4-8-9;;/h4-5H,1-2H3;;1H2/q-1;+1;/p-1
InChIKeyPMGYBXXMIOZZRB-UHFFFAOYSA-M
XLogP-3.05
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-3.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(1,2,4-triazol-1-yl)propanehydrazide
CID 2764118
1-(2,3,3,4-tetramethylpentan-2-yl)-1,2,4-triazole
CID 170045826
N,3-dimethyl-3-(1,2,4-triazol-1-yl)butan-2-amine
CID 130614573
1-tert-butyl-5-methyl-1,2,4-triazole;1-tert-butyl-1,2,4-triazole
CID 161434506
2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
CID 152714978
3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole
CID 159959105
(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)pentanamide
CID 88750347
1-(3-ethyloctadecan-3-yl)-1,2,4-triazole
CID 161095642
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3686146
3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
CID 163491531
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 1478719

Frequently Asked Questions

What is the IUPAC name of sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide?
The IUPAC name of sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide (CID 140668472) is sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide.
What is the SMILES notation for sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide?
The canonical SMILES for sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide is CC(C)([C-]=O)n1cncn1.[Na+].[OH-].
What is the InChIKey of sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide?
The InChIKey is PMGYBXXMIOZZRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N3O.Na.H2O/c1-6(2,3-10)9-5-7-4-8-9;;/h4-5H,1-2H3;;1H2/q-1;+1;/p-1.
What are the key properties of sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide?
sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide has a molecular weight of 178.15 g/mol, XLogP of -3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one;hydroxide is sourced from PubChem (CID 140668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).