1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid

C9H10N4O2 — CID 130591873

IUPAC1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCn1ncc(Cn2cccc2C(=O)O)n1
InChIInChI=1S/C9H10N4O2/c1-12-10-5-7(11-12)6-13-4-2-3-8(13)9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyDZPNRJFEHKEXBW-UHFFFAOYSA-N
MW206.21 g/mol
LogP0.36
Rot. Bonds3

About 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid

1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 130591873) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID130591873
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCn1ncc(Cn2cccc2C(=O)O)n1
InChIInChI=1S/C9H10N4O2/c1-12-10-5-7(11-12)6-13-4-2-3-8(13)9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyDZPNRJFEHKEXBW-UHFFFAOYSA-N
XLogP0.36
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 130591873) is 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cn1ncc(Cn2cccc2C(=O)O)n1.
What is the InChIKey of 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is DZPNRJFEHKEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-12-10-5-7(11-12)6-13-4-2-3-8(13)9(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid?
1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 206.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 130591873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).