5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid

C5H8N4O4S — CID 58953026

IUPAC5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid
SMILESCN(c1n[nH]nc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H8N4O4S/c1-9(14(2,12)13)4-3(5(10)11)6-8-7-4/h1-2H3,(H,10,11)(H,6,7,8)
InChIKeyKMLDXNPRYWLSRN-UHFFFAOYSA-N
MW220.21 g/mol
LogP-1.10
Rot. Bonds3

About 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid

5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid (PubChem CID 58953026) has the molecular formula C5H8N4O4S and a molecular weight of 220.21 g/mol. Its IUPAC name is 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid
PubChem CID58953026
Molecular FormulaC5H8N4O4S
Molecular Weight220.21 g/mol
Exact Mass220.03
IUPAC Name5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid
SMILESCN(c1n[nH]nc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H8N4O4S/c1-9(14(2,12)13)4-3(5(10)11)6-8-7-4/h1-2H3,(H,10,11)(H,6,7,8)
InChIKeyKMLDXNPRYWLSRN-UHFFFAOYSA-N
XLogP-1.10
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid (CID 58953026) is 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid is CN(c1n[nH]nc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid?
The InChIKey is KMLDXNPRYWLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O4S/c1-9(14(2,12)13)4-3(5(10)11)6-8-7-4/h1-2H3,(H,10,11)(H,6,7,8).
What are the key properties of 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid?
5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid has a molecular weight of 220.21 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 58953026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).