1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide

C21H28N4O2 — CID 75403188

IUPAC1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NC3CC4CCC3(C)C4(C)C)=NCC2=O)cc1
InChIInChI=1S/C21H28N4O2/c1-13-5-7-15(8-6-13)25-17(26)12-22-18(24-25)19(27)23-16-11-14-9-10-21(16,4)20(14,2)3/h5-8,14,16H,9-12H2,1-4H3,(H,22,24)(H,23,27)
InChIKeyHSPSVWYLEVIPIP-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.58
Rot. Bonds3

About 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide

1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 75403188) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID75403188
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NC3CC4CCC3(C)C4(C)C)=NCC2=O)cc1
InChIInChI=1S/C21H28N4O2/c1-13-5-7-15(8-6-13)25-17(26)12-22-18(24-25)19(27)23-16-11-14-9-10-21(16,4)20(14,2)3/h5-8,14,16H,9-12H2,1-4H3,(H,22,24)(H,23,27)
InChIKeyHSPSVWYLEVIPIP-UHFFFAOYSA-N
XLogP2.58
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 75403188) is 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide is Cc1ccc(N2NC(C(=O)NC3CC4CCC3(C)C4(C)C)=NCC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is HSPSVWYLEVIPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13-5-7-15(8-6-13)25-17(26)12-22-18(24-25)19(27)23-16-11-14-9-10-21(16,4)20(14,2)3/h5-8,14,16H,9-12H2,1-4H3,(H,22,24)(H,23,27).
What are the key properties of 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide?
1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 75403188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).