2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid

C8H15N3O3S — CID 140992909

IUPAC2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid
SMILESCC(C)(CCCn1cncn1)S(=O)(=O)O
InChIInChI=1S/C8H15N3O3S/c1-8(2,15(12,13)14)4-3-5-11-7-9-6-10-11/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyWXSNKWHEEGOHLC-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.72
Rot. Bonds5

About 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid

2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid (PubChem CID 140992909) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid
PubChem CID140992909
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid
SMILESCC(C)(CCCn1cncn1)S(=O)(=O)O
InChIInChI=1S/C8H15N3O3S/c1-8(2,15(12,13)14)4-3-5-11-7-9-6-10-11/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyWXSNKWHEEGOHLC-UHFFFAOYSA-N
XLogP0.72
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
1-(3-ethylsulfonylpropyl)-1,2,4-triazole
CID 65097350
2-amino-2-ethyl-5-(1,2,4-triazol-1-yl)pentan-1-ol
CID 106810043
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095
2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 65251808
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
N-[2-(1,2,4-triazol-1-yl)ethyl]methanesulfonamide
CID 155316060
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
N-(5-hydroxy-2,2-dimethylpentyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 113348269

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid?
The IUPAC name of 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid (CID 140992909) is 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid?
The canonical SMILES for 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid is CC(C)(CCCn1cncn1)S(=O)(=O)O.
What is the InChIKey of 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid?
The InChIKey is WXSNKWHEEGOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-8(2,15(12,13)14)4-3-5-11-7-9-6-10-11/h6-7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid?
2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid has a molecular weight of 233.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid is sourced from PubChem (CID 140992909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).