N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline

C20H23N5 — CID 134790407

IUPACN,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
SMILESCN(C)c1ccc(CN2CCn3c(nnc3-c3ccccc3)C2)cc1
InChIInChI=1S/C20H23N5/c1-23(2)18-10-8-16(9-11-18)14-24-12-13-25-19(15-24)21-22-20(25)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyKAEVGNNEYKFLEL-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.03
Rot. Bonds4

About N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline

N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline (PubChem CID 134790407) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
PubChem CID134790407
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC NameN,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
SMILESCN(C)c1ccc(CN2CCn3c(nnc3-c3ccccc3)C2)cc1
InChIInChI=1S/C20H23N5/c1-23(2)18-10-8-16(9-11-18)14-24-12-13-25-19(15-24)21-22-20(25)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyKAEVGNNEYKFLEL-UHFFFAOYSA-N
XLogP3.03
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline (CID 134790407) is N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline is CN(C)c1ccc(CN2CCn3c(nnc3-c3ccccc3)C2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
The InChIKey is KAEVGNNEYKFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-23(2)18-10-8-16(9-11-18)14-24-12-13-25-19(15-24)21-22-20(25)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline has a molecular weight of 333.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline is sourced from PubChem (CID 134790407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).