ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C17H16N4O2 — CID 20719551

IUPACethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCC)c2nc(-c3ccc(C)cc3)[nH]n2c1C
InChIInChI=1S/C17H16N4O2/c1-5-23-17(22)13-14(18-4)11(3)21-16(13)19-15(20-21)12-8-6-10(2)7-9-12/h6-9H,5H2,1-3H3,(H,19,20)
InChIKeyCDTNYMMUHCVNHS-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.67
Rot. Bonds3

About ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20719551) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20719551
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Nameethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCC)c2nc(-c3ccc(C)cc3)[nH]n2c1C
InChIInChI=1S/C17H16N4O2/c1-5-23-17(22)13-14(18-4)11(3)21-16(13)19-15(20-21)12-8-6-10(2)7-9-12/h6-9H,5H2,1-3H3,(H,19,20)
InChIKeyCDTNYMMUHCVNHS-UHFFFAOYSA-N
XLogP3.67
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20719551) is ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OCC)c2nc(-c3ccc(C)cc3)[nH]n2c1C.
What is the InChIKey of ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is CDTNYMMUHCVNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-5-23-17(22)13-14(18-4)11(3)21-16(13)19-15(20-21)12-8-6-10(2)7-9-12/h6-9H,5H2,1-3H3,(H,19,20).
What are the key properties of ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-isocyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20719551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).