ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate

C16H19N3O2 — CID 79482666

IUPACethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccccc1C)c1nnc2n1CCC2
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)14(12-8-5-4-7-11(12)2)15-18-17-13-9-6-10-19(13)15/h4-5,7-8,14H,3,6,9-10H2,1-2H3
InChIKeyBBTYPQJQTDTVHI-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate

ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate (PubChem CID 79482666) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate
PubChem CID79482666
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccccc1C)c1nnc2n1CCC2
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)14(12-8-5-4-7-11(12)2)15-18-17-13-9-6-10-19(13)15/h4-5,7-8,14H,3,6,9-10H2,1-2H3
InChIKeyBBTYPQJQTDTVHI-UHFFFAOYSA-N
XLogP2.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate?
The IUPAC name of ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate (CID 79482666) is ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate is CCOC(=O)C(c1ccccc1C)c1nnc2n1CCC2.
What is the InChIKey of ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate?
The InChIKey is BBTYPQJQTDTVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-21-16(20)14(12-8-5-4-7-11(12)2)15-18-17-13-9-6-10-19(13)15/h4-5,7-8,14H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate?
ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate has a molecular weight of 285.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate is sourced from PubChem (CID 79482666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).