3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide

C11H11N5O3 — CID 62807876

IUPAC3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C11H11N5O3/c12-11-14-9(15-16-11)10(17)13-6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,13,17)(H3,12,14,15,16)
InChIKeyCFPGUTZHPNIHHK-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.41
Rot. Bonds2

About 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62807876) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62807876
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C11H11N5O3/c12-11-14-9(15-16-11)10(17)13-6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,13,17)(H3,12,14,15,16)
InChIKeyCFPGUTZHPNIHHK-UHFFFAOYSA-N
XLogP0.41
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807870
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 110484924
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-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 30136975
N-(3-acetylphenyl)-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 62793864
3-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62808582
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62080864
3-amino-N-[4-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806146
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80619134
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806476
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydrazinylbenzamide
CID 62237289

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide (CID 62807876) is 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CFPGUTZHPNIHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c12-11-14-9(15-16-11)10(17)13-6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,13,17)(H3,12,14,15,16).
What are the key properties of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62807876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).