6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine

C13H14N4O2 — CID 116823432

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
SMILESCc1nnc(-c2ccc3c(c2)OCCCO3)c(N)n1
InChIInChI=1S/C13H14N4O2/c1-8-15-13(14)12(17-16-8)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16)
InChIKeyKMEDICQXGPNNOK-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.59
Rot. Bonds1

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine (PubChem CID 116823432) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
PubChem CID116823432
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
SMILESCc1nnc(-c2ccc3c(c2)OCCCO3)c(N)n1
InChIInChI=1S/C13H14N4O2/c1-8-15-13(14)12(17-16-8)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16)
InChIKeyKMEDICQXGPNNOK-UHFFFAOYSA-N
XLogP1.59
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine with MolForge

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 82355851
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazole-1,5-diamine
CID 62483187
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
CID 96668348
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
CID 82366230
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-bis(4-methylphenyl)pyridazine
CID 18874646
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-amine
CID 62203853
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine (CID 116823432) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine is Cc1nnc(-c2ccc3c(c2)OCCCO3)c(N)n1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine?
The InChIKey is KMEDICQXGPNNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-15-13(14)12(17-16-8)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine has a molecular weight of 258.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine is sourced from PubChem (CID 116823432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).