5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C12H13N3 — CID 138504557

IUPAC5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1ccccc1C1CCc2ncnn21
InChIInChI=1S/C12H13N3/c1-9-4-2-3-5-10(9)11-6-7-12-13-8-14-15(11)12/h2-5,8,11H,6-7H2,1H3
InChIKeyCRYXAKHCCCJIMA-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.12
Rot. Bonds1

About 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138504557) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138504557
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1ccccc1C1CCc2ncnn21
InChIInChI=1S/C12H13N3/c1-9-4-2-3-5-10(9)11-6-7-12-13-8-14-15(11)12/h2-5,8,11H,6-7H2,1H3
InChIKeyCRYXAKHCCCJIMA-UHFFFAOYSA-N
XLogP2.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138504557) is 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Cc1ccccc1C1CCc2ncnn21.
What is the InChIKey of 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is CRYXAKHCCCJIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-9-4-2-3-5-10(9)11-6-7-12-13-8-14-15(11)12/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 199.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138504557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).