5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid

C8H8N4O2 — CID 165462169

IUPAC5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid
SMILESCc1c[nH]cc1-c1n[nH]nc1C(=O)O
InChIInChI=1S/C8H8N4O2/c1-4-2-9-3-5(4)6-7(8(13)14)11-12-10-6/h2-3,9H,1H3,(H,13,14)(H,10,11,12)
InChIKeyMLIXMERQDJYCDD-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.81
Rot. Bonds2

About 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid

5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid (PubChem CID 165462169) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid
PubChem CID165462169
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid
SMILESCc1c[nH]cc1-c1n[nH]nc1C(=O)O
InChIInChI=1S/C8H8N4O2/c1-4-2-9-3-5(4)6-7(8(13)14)11-12-10-6/h2-3,9H,1H3,(H,13,14)(H,10,11,12)
InChIKeyMLIXMERQDJYCDD-UHFFFAOYSA-N
XLogP0.81
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid (CID 165462169) is 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid is Cc1c[nH]cc1-c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is MLIXMERQDJYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-4-2-9-3-5(4)6-7(8(13)14)11-12-10-6/h2-3,9H,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid?
5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 192.18 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1H-pyrrol-3-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 165462169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).