6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide

C17H18N4O2 — CID 53367423

IUPAC6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2c(C)c3c(=O)[nH]ncn3c2C)cc1
InChIInChI=1S/C17H18N4O2/c1-10-4-6-13(7-5-10)8-18-16(22)14-11(2)15-17(23)20-19-9-21(15)12(14)3/h4-7,9H,8H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyVCWRXUUADUKDQP-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.88
Rot. Bonds3

About 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide

6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide (PubChem CID 53367423) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
PubChem CID53367423
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2c(C)c3c(=O)[nH]ncn3c2C)cc1
InChIInChI=1S/C17H18N4O2/c1-10-4-6-13(7-5-10)8-18-16(22)14-11(2)15-17(23)20-19-9-21(15)12(14)3/h4-7,9H,8H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyVCWRXUUADUKDQP-UHFFFAOYSA-N
XLogP1.88
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide (CID 53367423) is 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide is Cc1ccc(CNC(=O)c2c(C)c3c(=O)[nH]ncn3c2C)cc1.
What is the InChIKey of 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
The InChIKey is VCWRXUUADUKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-10-4-6-13(7-5-10)8-18-16(22)14-11(2)15-17(23)20-19-9-21(15)12(14)3/h4-7,9H,8H2,1-3H3,(H,18,22)(H,20,23).
What are the key properties of 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 53367423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).