N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine

C21H22N6O2 — CID 112955510

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESc1ccc(N2CCN(c3cnnc(Nc4ccc5c(c4)OCCO5)n3)CC2)cc1
InChIInChI=1S/C21H22N6O2/c1-2-4-17(5-3-1)26-8-10-27(11-9-26)20-15-22-25-21(24-20)23-16-6-7-18-19(14-16)29-13-12-28-18/h1-7,14-15H,8-13H2,(H,23,24,25)
InChIKeyMVSQKWIXXQJHAS-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.71
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112955510) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112955510
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESc1ccc(N2CCN(c3cnnc(Nc4ccc5c(c4)OCCO5)n3)CC2)cc1
InChIInChI=1S/C21H22N6O2/c1-2-4-17(5-3-1)26-8-10-27(11-9-26)20-15-22-25-21(24-20)23-16-6-7-18-19(14-16)29-13-12-28-18/h1-7,14-15H,8-13H2,(H,23,24,25)
InChIKeyMVSQKWIXXQJHAS-UHFFFAOYSA-N
XLogP2.71
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945921
N-(4-tert-butylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955475
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922222
5-methyl-N-[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]-1,2-oxazol-3-amine
CID 112955521
N-(3-methylphenyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957221
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
N-(2,4-difluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955512
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112955510) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine is c1ccc(N2CCN(c3cnnc(Nc4ccc5c(c4)OCCO5)n3)CC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is MVSQKWIXXQJHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-2-4-17(5-3-1)26-8-10-27(11-9-26)20-15-22-25-21(24-20)23-16-6-7-18-19(14-16)29-13-12-28-18/h1-7,14-15H,8-13H2,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 390.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112955510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).