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

C11H10N4O3 — CID 169402124

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H10N4O3/c12-11(16)10-9(13-15-14-10)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5H,3-4H2,(H2,12,16)(H,13,14,15)
InChIKeyXRSFSAHDGQIKBW-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.34
Rot. Bonds2

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide (PubChem CID 169402124) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
PubChem CID169402124
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H10N4O3/c12-11(16)10-9(13-15-14-10)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5H,3-4H2,(H2,12,16)(H,13,14,15)
InChIKeyXRSFSAHDGQIKBW-UHFFFAOYSA-N
XLogP0.34
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide
CID 169403260
5-(2,2-dimethylchromen-6-yl)-2H-triazole-4-carboxamide
CID 169404378
5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
CID 169402148
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 110484924
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402641
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
5-(4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169401962
5-[3-(furan-2-yl)phenyl]-2H-triazole-4-carboxamide
CID 169402380
5-[3-[(dimethylamino)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169403261
5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2H-triazole-4-carboxamide
CID 169404665
5-(1-propan-2-ylindol-5-yl)-2H-triazole-4-carboxamide
CID 169403832

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide (CID 169402124) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide?
The InChIKey is XRSFSAHDGQIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-11(16)10-9(13-15-14-10)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5H,3-4H2,(H2,12,16)(H,13,14,15).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide has a molecular weight of 246.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).