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

C5H8N4O4S — CID 174505907

IUPAC5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid
SMILESCN(CS(=O)O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H8N4O4S/c1-9(2-14(12)13)4-3(5(10)11)6-8-7-4/h2H2,1H3,(H,10,11)(H,12,13)(H,6,7,8)
InChIKeyMJRMHDQKGUYCTC-UHFFFAOYSA-N
MW220.21 g/mol
LogP-0.88
Rot. Bonds4

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

5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid (PubChem CID 174505907) has the molecular formula C5H8N4O4S and a molecular weight of 220.21 g/mol. Its IUPAC name is 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid
PubChem CID174505907
Molecular FormulaC5H8N4O4S
Molecular Weight220.21 g/mol
Exact Mass220.03
IUPAC Name5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid
SMILESCN(CS(=O)O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H8N4O4S/c1-9(2-14(12)13)4-3(5(10)11)6-8-7-4/h2H2,1H3,(H,10,11)(H,12,13)(H,6,7,8)
InChIKeyMJRMHDQKGUYCTC-UHFFFAOYSA-N
XLogP-0.88
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid (CID 174505907) is 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid is CN(CS(=O)O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid?
The InChIKey is MJRMHDQKGUYCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O4S/c1-9(2-14(12)13)4-3(5(10)11)6-8-7-4/h2H2,1H3,(H,10,11)(H,12,13)(H,6,7,8).
What are the key properties of 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid?
5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid has a molecular weight of 220.21 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(sulfinomethyl)amino]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 174505907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).