3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol

C15H19N3O3 — CID 72930517

IUPAC3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol
SMILESCC1(C)Cc2cc(-c3cn(CC(O)CO)nn3)ccc2O1
InChIInChI=1S/C15H19N3O3/c1-15(2)6-11-5-10(3-4-14(11)21-15)13-8-18(17-16-13)7-12(20)9-19/h3-5,8,12,19-20H,6-7,9H2,1-2H3
InChIKeyXODXFXVBGMCETF-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.01
Rot. Bonds4

About 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol

3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol (PubChem CID 72930517) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol
PubChem CID72930517
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol
SMILESCC1(C)Cc2cc(-c3cn(CC(O)CO)nn3)ccc2O1
InChIInChI=1S/C15H19N3O3/c1-15(2)6-11-5-10(3-4-14(11)21-15)13-8-18(17-16-13)7-12(20)9-19/h3-5,8,12,19-20H,6-7,9H2,1-2H3
InChIKeyXODXFXVBGMCETF-UHFFFAOYSA-N
XLogP1.01
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol (CID 72930517) is 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol is CC1(C)Cc2cc(-c3cn(CC(O)CO)nn3)ccc2O1.
What is the InChIKey of 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol?
The InChIKey is XODXFXVBGMCETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2)6-11-5-10(3-4-14(11)21-15)13-8-18(17-16-13)7-12(20)9-19/h3-5,8,12,19-20H,6-7,9H2,1-2H3.
What are the key properties of 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol?
3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol has a molecular weight of 289.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 72930517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).