4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid

C7H8N6O2 — CID 136991871

IUPAC4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
SMILESCn1nc(-c2nc[nH]c2C(=O)O)nc1N
InChIInChI=1S/C7H8N6O2/c1-13-7(8)11-5(12-13)3-4(6(14)15)10-2-9-3/h2H,1H3,(H,9,10)(H,14,15)(H2,8,11,12)
InChIKeyQZFSDNWQURXDFC-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.51
Rot. Bonds2

About 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid

4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 136991871) has the molecular formula C7H8N6O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
PubChem CID136991871
Molecular FormulaC7H8N6O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
SMILESCn1nc(-c2nc[nH]c2C(=O)O)nc1N
InChIInChI=1S/C7H8N6O2/c1-13-7(8)11-5(12-13)3-4(6(14)15)10-2-9-3/h2H,1H3,(H,9,10)(H,14,15)(H2,8,11,12)
InChIKeyQZFSDNWQURXDFC-UHFFFAOYSA-N
XLogP-0.51
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid (CID 136991871) is 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid is Cn1nc(-c2nc[nH]c2C(=O)O)nc1N.
What is the InChIKey of 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is QZFSDNWQURXDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O2/c1-13-7(8)11-5(12-13)3-4(6(14)15)10-2-9-3/h2H,1H3,(H,9,10)(H,14,15)(H2,8,11,12).
What are the key properties of 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 208.18 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 136991871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).