3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

C17H21N5O2 — CID 112942532

IUPAC3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
SMILESc1cc2c(cc1Nc1cnnc(NC3CCCCC3)n1)OCCO2
InChIInChI=1S/C17H21N5O2/c1-2-4-12(5-3-1)20-17-21-16(11-18-22-17)19-13-6-7-14-15(10-13)24-9-8-23-14/h6-7,10-12H,1-5,8-9H2,(H2,19,20,21,22)
InChIKeySVMPJJXJPSPODZ-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.13
Rot. Bonds4

About 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112942532) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112942532
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
SMILESc1cc2c(cc1Nc1cnnc(NC3CCCCC3)n1)OCCO2
InChIInChI=1S/C17H21N5O2/c1-2-4-12(5-3-1)20-17-21-16(11-18-22-17)19-13-6-7-14-15(10-13)24-9-8-23-14/h6-7,10-12H,1-5,8-9H2,(H2,19,20,21,22)
InChIKeySVMPJJXJPSPODZ-UHFFFAOYSA-N
XLogP3.13
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959293
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959352
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959272
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943635
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858
3-N-cycloheptyl-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959280
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112965970
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (CID 112942532) is 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is c1cc2c(cc1Nc1cnnc(NC3CCCCC3)n1)OCCO2.
What is the InChIKey of 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is SVMPJJXJPSPODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-4-12(5-3-1)20-17-21-16(11-18-22-17)19-13-6-7-14-15(10-13)24-9-8-23-14/h6-7,10-12H,1-5,8-9H2,(H2,19,20,21,22).
What are the key properties of 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 327.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112942532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).