3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide

C10H7F2N5O3 — CID 62807870

IUPAC3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C10H7F2N5O3/c11-10(12)19-5-2-1-4(3-6(5)20-10)14-8(18)7-15-9(13)17-16-7/h1-3H,(H,14,18)(H3,13,15,16,17)
InChIKeyGSWHZQUVIPMBBA-UHFFFAOYSA-N
MW283.19 g/mol
LogP0.96
Rot. Bonds2

About 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62807870) has the molecular formula C10H7F2N5O3 and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62807870
Molecular FormulaC10H7F2N5O3
Molecular Weight283.19 g/mol
Exact Mass283.05
IUPAC Name3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C10H7F2N5O3/c11-10(12)19-5-2-1-4(3-6(5)20-10)14-8(18)7-15-9(13)17-16-7/h1-3H,(H,14,18)(H3,13,15,16,17)
InChIKeyGSWHZQUVIPMBBA-UHFFFAOYSA-N
XLogP0.96
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807876
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CID 47177474
3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
CID 169411601
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-indazole-3-carboxamide
CID 25341668
3-amino-N-(1H-indazol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807012
3-amino-N-(4-carbamoylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807336
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806476
N-(3-acetylphenyl)-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 62793864
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide
CID 65354860
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
3-amino-N-[4-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806146

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide (CID 62807870) is 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GSWHZQUVIPMBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N5O3/c11-10(12)19-5-2-1-4(3-6(5)20-10)14-8(18)7-15-9(13)17-16-7/h1-3H,(H,14,18)(H3,13,15,16,17).
What are the key properties of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 283.19 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62807870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).