4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one

C17H13N3O2 — CID 154653108

IUPAC4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C17H13N3O2/c1-11-18-19-17(21)20(11)15-5-2-12(3-6-15)13-4-7-16-14(10-13)8-9-22-16/h2-10H,1H3,(H,19,21)
InChIKeyWBLDBXMRGWCPEJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.28
Rot. Bonds2

About 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 154653108) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID154653108
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C17H13N3O2/c1-11-18-19-17(21)20(11)15-5-2-12(3-6-15)13-4-7-16-14(10-13)8-9-22-16/h2-10H,1H3,(H,19,21)
InChIKeyWBLDBXMRGWCPEJ-UHFFFAOYSA-N
XLogP3.28
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 154653108) is 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(-c2ccc3occc3c2)cc1.
What is the InChIKey of 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is WBLDBXMRGWCPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11-18-19-17(21)20(11)15-5-2-12(3-6-15)13-4-7-16-14(10-13)8-9-22-16/h2-10H,1H3,(H,19,21).
What are the key properties of 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 291.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 154653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).