3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile

C17H14N4O — CID 10870003

IUPAC3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile
SMILESCC(=O)c1nnc2c(C#N)c(C)c(-c3ccccc3)n2c1C
InChIInChI=1S/C17H14N4O/c1-10-14(9-18)17-20-19-15(12(3)22)11(2)21(17)16(10)13-7-5-4-6-8-13/h4-8H,1-3H3
InChIKeyQGXQKQVLNNICNO-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.09
Rot. Bonds2

About 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile

3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile (PubChem CID 10870003) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile.

Molecular Properties

Compound Name3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile
PubChem CID10870003
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile
SMILESCC(=O)c1nnc2c(C#N)c(C)c(-c3ccccc3)n2c1C
InChIInChI=1S/C17H14N4O/c1-10-14(9-18)17-20-19-15(12(3)22)11(2)21(17)16(10)13-7-5-4-6-8-13/h4-8H,1-3H3
InChIKeyQGXQKQVLNNICNO-UHFFFAOYSA-N
XLogP3.09
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile?
The IUPAC name of 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile (CID 10870003) is 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile.
What is the SMILES notation for 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile?
The canonical SMILES for 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile is CC(=O)c1nnc2c(C#N)c(C)c(-c3ccccc3)n2c1C.
What is the InChIKey of 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile?
The InChIKey is QGXQKQVLNNICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-10-14(9-18)17-20-19-15(12(3)22)11(2)21(17)16(10)13-7-5-4-6-8-13/h4-8H,1-3H3.
What are the key properties of 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile?
3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,7-dimethyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-8-carbonitrile is sourced from PubChem (CID 10870003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).