3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine

C14H17N5O2 — CID 112940816

IUPAC3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H17N5O2/c1-3-9(2)16-13-7-15-19-14(18-13)17-10-4-5-11-12(6-10)21-8-20-11/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyXATAAZHGKFGITP-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.55
Rot. Bonds5

About 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112940816) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112940816
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H17N5O2/c1-3-9(2)16-13-7-15-19-14(18-13)17-10-4-5-11-12(6-10)21-8-20-11/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyXATAAZHGKFGITP-UHFFFAOYSA-N
XLogP2.55
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858
5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940810
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
5-N-butan-2-yl-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940784
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945921
5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940808

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine (CID 112940816) is 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine is CCC(C)Nc1cnnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is XATAAZHGKFGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-3-9(2)16-13-7-15-19-14(18-13)17-10-4-5-11-12(6-10)21-8-20-11/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 287.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).