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

C8H12ClN3O2 — CID 139026663

IUPAC3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride
SMILESCc1nnc2n1CCC2(C)C(=O)O.Cl
InChIInChI=1S/C8H11N3O2.ClH/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6;/h3-4H2,1-2H3,(H,12,13);1H
InChIKeyKGRFHVFUAANGJB-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.75
Rot. Bonds1

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

3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride (PubChem CID 139026663) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride
PubChem CID139026663
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride
SMILESCc1nnc2n1CCC2(C)C(=O)O.Cl
InChIInChI=1S/C8H11N3O2.ClH/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6;/h3-4H2,1-2H3,(H,12,13);1H
InChIKeyKGRFHVFUAANGJB-UHFFFAOYSA-N
XLogP0.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.75
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;hydrochloride?
The IUPAC name of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride (CID 139026663) is 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride?
The canonical SMILES for 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride is Cc1nnc2n1CCC2(C)C(=O)O.Cl.
What is the InChIKey of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride?
The InChIKey is KGRFHVFUAANGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.ClH/c1-5-9-10-6-8(2,7(12)13)3-4-11(5)6;/h3-4H2,1-2H3,(H,12,13);1H.
What are the key properties of 3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride?
3,7-dimethyl-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of 0.75, 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;hydrochloride is sourced from PubChem (CID 139026663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).