6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine

C10H7F2N5O2 — CID 58103115

IUPAC6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2ccc3c(c2)OC(F)(F)O3)c(N)n1
InChIInChI=1S/C10H7F2N5O2/c11-10(12)18-5-2-1-4(3-6(5)19-10)7-8(13)15-9(14)17-16-7/h1-3H,(H4,13,14,15,17)
InChIKeyLAEPTCUTCOHYMY-UHFFFAOYSA-N
MW267.19 g/mol
LogP1.02
Rot. Bonds1

About 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine

6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 58103115) has the molecular formula C10H7F2N5O2 and a molecular weight of 267.19 g/mol. Its IUPAC name is 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
PubChem CID58103115
Molecular FormulaC10H7F2N5O2
Molecular Weight267.19 g/mol
Exact Mass267.06
IUPAC Name6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2ccc3c(c2)OC(F)(F)O3)c(N)n1
InChIInChI=1S/C10H7F2N5O2/c11-10(12)18-5-2-1-4(3-6(5)19-10)7-8(13)15-9(14)17-16-7/h1-3H,(H4,13,14,15,17)
InChIKeyLAEPTCUTCOHYMY-UHFFFAOYSA-N
XLogP1.02
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine (CID 58103115) is 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine is Nc1nnc(-c2ccc3c(c2)OC(F)(F)O3)c(N)n1.
What is the InChIKey of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LAEPTCUTCOHYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N5O2/c11-10(12)18-5-2-1-4(3-6(5)19-10)7-8(13)15-9(14)17-16-7/h1-3H,(H4,13,14,15,17).
What are the key properties of 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 267.19 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 58103115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).