3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline

C16H14N4O2 — CID 82222193

IUPAC3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
SMILESNc1cccc(-n2nncc2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H14N4O2/c17-12-2-1-3-13(9-12)20-14(10-18-19-20)11-4-5-15-16(8-11)22-7-6-21-15/h1-5,8-10H,6-7,17H2
InChIKeyUGKTXEMFUJBAQL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.29
Rot. Bonds2

About 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline

3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline (PubChem CID 82222193) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
PubChem CID82222193
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
SMILESNc1cccc(-n2nncc2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H14N4O2/c17-12-2-1-3-13(9-12)20-14(10-18-19-20)11-4-5-15-16(8-11)22-7-6-21-15/h1-5,8-10H,6-7,17H2
InChIKeyUGKTXEMFUJBAQL-UHFFFAOYSA-N
XLogP2.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-phenyltriazol-4-yl)aniline
CID 53485501
4-[3-(3-nitrophenyl)triazol-4-yl]aniline
CID 21236444
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
CID 82228202
5-(2,3-dihydro-1-benzofuran-6-yl)-1-(3-methoxy-4,5-dimethylphenyl)triazole
CID 58066497
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
CID 155550651
3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline
CID 82221182
3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
CID 82221979
2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide
CID 82222421
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridine
CID 90367961
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline?
The IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline (CID 82222193) is 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline.
What is the SMILES notation for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline?
The canonical SMILES for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline is Nc1cccc(-n2nncc2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline?
The InChIKey is UGKTXEMFUJBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-12-2-1-3-13(9-12)20-14(10-18-19-20)11-4-5-15-16(8-11)22-7-6-21-15/h1-5,8-10H,6-7,17H2.
What are the key properties of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline?
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline has a molecular weight of 294.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline is sourced from PubChem (CID 82222193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).