7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C20H22N6O3 — CID 134795684

IUPAC7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCN(C)c1ccc(CN2CCn3c(nn(-c4ccc([N+](=O)[O-])cc4)c3=O)C2)cc1
InChIInChI=1S/C20H22N6O3/c1-22(2)16-5-3-15(4-6-16)13-23-11-12-24-19(14-23)21-25(20(24)27)17-7-9-18(10-8-17)26(28)29/h3-10H,11-14H2,1-2H3
InChIKeyJTHBZMCDMMCELE-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.02
Rot. Bonds5

About 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134795684) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134795684
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCN(C)c1ccc(CN2CCn3c(nn(-c4ccc([N+](=O)[O-])cc4)c3=O)C2)cc1
InChIInChI=1S/C20H22N6O3/c1-22(2)16-5-3-15(4-6-16)13-23-11-12-24-19(14-23)21-25(20(24)27)17-7-9-18(10-8-17)26(28)29/h3-10H,11-14H2,1-2H3
InChIKeyJTHBZMCDMMCELE-UHFFFAOYSA-N
XLogP2.02
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134795684) is 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CN(C)c1ccc(CN2CCn3c(nn(-c4ccc([N+](=O)[O-])cc4)c3=O)C2)cc1.
What is the InChIKey of 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JTHBZMCDMMCELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-22(2)16-5-3-15(4-6-16)13-23-11-12-24-19(14-23)21-25(20(24)27)17-7-9-18(10-8-17)26(28)29/h3-10H,11-14H2,1-2H3.
What are the key properties of 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 394.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134795684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).