2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol

C16H13N3O2 — CID 2815473

IUPAC2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccccc1-c1nc(-c2ccc3c(c2)CCO3)n[nH]1
InChIInChI=1S/C16H13N3O2/c20-13-4-2-1-3-12(13)16-17-15(18-19-16)11-5-6-14-10(9-11)7-8-21-14/h1-6,9,20H,7-8H2,(H,17,18,19)
InChIKeyLXGRPDOBAOVFCA-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.78
Rot. Bonds2

About 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol

2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 2815473) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID2815473
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccccc1-c1nc(-c2ccc3c(c2)CCO3)n[nH]1
InChIInChI=1S/C16H13N3O2/c20-13-4-2-1-3-12(13)16-17-15(18-19-16)11-5-6-14-10(9-11)7-8-21-14/h1-6,9,20H,7-8H2,(H,17,18,19)
InChIKeyLXGRPDOBAOVFCA-UHFFFAOYSA-N
XLogP2.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol (CID 2815473) is 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol is Oc1ccccc1-c1nc(-c2ccc3c(c2)CCO3)n[nH]1.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is LXGRPDOBAOVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-13-4-2-1-3-12(13)16-17-15(18-19-16)11-5-6-14-10(9-11)7-8-21-14/h1-6,9,20H,7-8H2,(H,17,18,19).
What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 279.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 2815473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).