1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine

C10H9F2N5O2 — CID 121320152

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(Cc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C10H9F2N5O2/c11-10(12)18-6-2-1-5(3-7(6)19-10)4-17-9(14)15-8(13)16-17/h1-3H,4H2,(H4,13,14,15,16)
InChIKeyXPAQQAHSYTYSNP-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.81
Rot. Bonds2

About 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine

1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine (PubChem CID 121320152) has the molecular formula C10H9F2N5O2 and a molecular weight of 269.21 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine
PubChem CID121320152
Molecular FormulaC10H9F2N5O2
Molecular Weight269.21 g/mol
Exact Mass269.07
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(Cc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C10H9F2N5O2/c11-10(12)18-6-2-1-5(3-7(6)19-10)4-17-9(14)15-8(13)16-17/h1-3H,4H2,(H4,13,14,15,16)
InChIKeyXPAQQAHSYTYSNP-UHFFFAOYSA-N
XLogP0.81
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine (CID 121320152) is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(Cc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is XPAQQAHSYTYSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O2/c11-10(12)18-6-2-1-5(3-7(6)19-10)4-17-9(14)15-8(13)16-17/h1-3H,4H2,(H4,13,14,15,16).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine?
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 269.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 121320152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).