3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid

C8H11N3O2 — CID 139026664

IUPAC3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
SMILESCc1nnc2n1CCC2(C)C(=O)O
InChIInChI=1S/C8H11N3O2/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6/h3-4H2,1-2H3,(H,12,13)
InChIKeyIQWLWCBHLFEZTN-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.33
Rot. Bonds1

About 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid

3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid (PubChem CID 139026664) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
PubChem CID139026664
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
SMILESCc1nnc2n1CCC2(C)C(=O)O
InChIInChI=1S/C8H11N3O2/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6/h3-4H2,1-2H3,(H,12,13)
InChIKeyIQWLWCBHLFEZTN-UHFFFAOYSA-N
XLogP0.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
The IUPAC name of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid (CID 139026664) is 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid is Cc1nnc2n1CCC2(C)C(=O)O.
What is the InChIKey of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
The InChIKey is IQWLWCBHLFEZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid is sourced from PubChem (CID 139026664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).