N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide

C21H21FN4O2 — CID 55972422

IUPACN-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NCC3(c4ccc(F)cc4)CC3)=NCC2=O)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-2-8-17(9-3-14)26-18(27)12-23-19(25-26)20(28)24-13-21(10-11-21)15-4-6-16(22)7-5-15/h2-9H,10-13H2,1H3,(H,23,25)(H,24,28)
InChIKeyZVKIUHYXBIZVRE-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.23
Rot. Bonds5

About N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 55972422) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID55972422
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NCC3(c4ccc(F)cc4)CC3)=NCC2=O)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-2-8-17(9-3-14)26-18(27)12-23-19(25-26)20(28)24-13-21(10-11-21)15-4-6-16(22)7-5-15/h2-9H,10-13H2,1H3,(H,23,25)(H,24,28)
InChIKeyZVKIUHYXBIZVRE-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 55972422) is N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide is Cc1ccc(N2NC(C(=O)NCC3(c4ccc(F)cc4)CC3)=NCC2=O)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is ZVKIUHYXBIZVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-2-8-17(9-3-14)26-18(27)12-23-19(25-26)20(28)24-13-21(10-11-21)15-4-6-16(22)7-5-15/h2-9H,10-13H2,1H3,(H,23,25)(H,24,28).
What are the key properties of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 55972422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).