3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C7H9N3O2 — CID 10012280

IUPAC3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCc1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C7H9N3O2/c1-4-8-9-6-3-2-5(7(11)12)10(4)6/h5H,2-3H2,1H3,(H,11,12)
InChIKeyPCTUHZHKVNSBPJ-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.16
Rot. Bonds1

About 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 10012280) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID10012280
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCc1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C7H9N3O2/c1-4-8-9-6-3-2-5(7(11)12)10(4)6/h5H,2-3H2,1H3,(H,11,12)
InChIKeyPCTUHZHKVNSBPJ-UHFFFAOYSA-N
XLogP0.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 10012280) is 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is Cc1nnc2n1C(C(=O)O)CC2.
What is the InChIKey of 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is PCTUHZHKVNSBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-4-8-9-6-3-2-5(7(11)12)10(4)6/h5H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 167.17 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 10012280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).