2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol

C13H15ClN4O3 — CID 66270739

IUPAC2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNc2cc3c(cc2Cl)OCCO3)nn1
InChIInChI=1S/C13H15ClN4O3/c14-10-5-12-13(21-4-3-20-12)6-11(10)15-7-9-8-18(1-2-19)17-16-9/h5-6,8,15,19H,1-4,7H2
InChIKeyHJVWNVDRGOZUDI-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.31
Rot. Bonds5

About 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol

2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol (PubChem CID 66270739) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol
PubChem CID66270739
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNc2cc3c(cc2Cl)OCCO3)nn1
InChIInChI=1S/C13H15ClN4O3/c14-10-5-12-13(21-4-3-20-12)6-11(10)15-7-9-8-18(1-2-19)17-16-9/h5-6,8,15,19H,1-4,7H2
InChIKeyHJVWNVDRGOZUDI-UHFFFAOYSA-N
XLogP1.31
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol with MolForge

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Related Compounds

6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 62756856
6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103880772
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270447
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403
2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269599
2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol
CID 115564130
2-[4-[(morpholin-4-ylamino)methyl]triazol-1-yl]ethanol
CID 83011291
3-[4-[(4-chloro-2-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270446
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81263435
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol (CID 66270739) is 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol is OCCn1cc(CNc2cc3c(cc2Cl)OCCO3)nn1.
What is the InChIKey of 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol?
The InChIKey is HJVWNVDRGOZUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c14-10-5-12-13(21-4-3-20-12)6-11(10)15-7-9-8-18(1-2-19)17-16-9/h5-6,8,15,19H,1-4,7H2.
What are the key properties of 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol?
2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol has a molecular weight of 310.74 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66270739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).