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

C21H24FN5O2 — CID 47027002

IUPACN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NCC(c3cccc(F)c3)N(C)C)=NCC2=O)cc1
InChIInChI=1S/C21H24FN5O2/c1-14-7-9-17(10-8-14)27-19(28)13-23-20(25-27)21(29)24-12-18(26(2)3)15-5-4-6-16(22)11-15/h4-11,18H,12-13H2,1-3H3,(H,23,25)(H,24,29)
InChIKeyHHPYDMJRCBFHIB-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.80
Rot. Bonds6

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

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 47027002) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID47027002
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NCC(c3cccc(F)c3)N(C)C)=NCC2=O)cc1
InChIInChI=1S/C21H24FN5O2/c1-14-7-9-17(10-8-14)27-19(28)13-23-20(25-27)21(29)24-12-18(26(2)3)15-5-4-6-16(22)11-15/h4-11,18H,12-13H2,1-3H3,(H,23,25)(H,24,29)
InChIKeyHHPYDMJRCBFHIB-UHFFFAOYSA-N
XLogP1.80
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 47027002) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide is Cc1ccc(N2NC(C(=O)NCC(c3cccc(F)c3)N(C)C)=NCC2=O)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is HHPYDMJRCBFHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14-7-9-17(10-8-14)27-19(28)13-23-20(25-27)21(29)24-12-18(26(2)3)15-5-4-6-16(22)11-15/h4-11,18H,12-13H2,1-3H3,(H,23,25)(H,24,29).
What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 47027002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).