3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid

C14H12N4O5S — CID 21022797

IUPAC3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESCc1ccc2cc(S(=O)(=O)Nc3n[nH]c(C(=O)O)n3)ccc2c1O
InChIInChI=1S/C14H12N4O5S/c1-7-2-3-8-6-9(4-5-10(8)11(7)19)24(22,23)18-14-15-12(13(20)21)16-17-14/h2-6,19H,1H3,(H,20,21)(H2,15,16,17,18)
InChIKeyIOKAOQKTMCCBRN-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.47
Rot. Bonds4

About 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid

3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 21022797) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID21022797
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESCc1ccc2cc(S(=O)(=O)Nc3n[nH]c(C(=O)O)n3)ccc2c1O
InChIInChI=1S/C14H12N4O5S/c1-7-2-3-8-6-9(4-5-10(8)11(7)19)24(22,23)18-14-15-12(13(20)21)16-17-14/h2-6,19H,1H3,(H,20,21)(H2,15,16,17,18)
InChIKeyIOKAOQKTMCCBRN-UHFFFAOYSA-N
XLogP1.47
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid (CID 21022797) is 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid is Cc1ccc2cc(S(=O)(=O)Nc3n[nH]c(C(=O)O)n3)ccc2c1O.
What is the InChIKey of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is IOKAOQKTMCCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S/c1-7-2-3-8-6-9(4-5-10(8)11(7)19)24(22,23)18-14-15-12(13(20)21)16-17-14/h2-6,19H,1H3,(H,20,21)(H2,15,16,17,18).
What are the key properties of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid?
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 348.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 21022797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).