3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C11H17N3O2 — CID 70961504

IUPAC3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCCC[C@H](C)c1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C11H17N3O2/c1-3-4-7(2)10-13-12-9-6-5-8(11(15)16)14(9)10/h7-8H,3-6H2,1-2H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyVXZKMHQGVYIRGG-JAMMHHFISA-N
MW223.28 g/mol
LogP1.75
Rot. Bonds4

About 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 70961504) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID70961504
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCCC[C@H](C)c1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C11H17N3O2/c1-3-4-7(2)10-13-12-9-6-5-8(11(15)16)14(9)10/h7-8H,3-6H2,1-2H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyVXZKMHQGVYIRGG-JAMMHHFISA-N
XLogP1.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 70961504) is 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is CCC[C@H](C)c1nnc2n1C(C(=O)O)CC2.
What is the InChIKey of 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is VXZKMHQGVYIRGG-JAMMHHFISA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-4-7(2)10-13-12-9-6-5-8(11(15)16)14(9)10/h7-8H,3-6H2,1-2H3,(H,15,16)/t7-,8?/m0/s1.
What are the key properties of 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-pentan-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 70961504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).