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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Related Compounds

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 71087539
3-(1-benzofuran-5-yl)-5-hydroxy-4-methyl-1H-imidazol-2-one
CID 91362252
ethyl 3-(1-benzofuran-5-yl)-6-oxo-1H-pyridazine-5-carboxylate
CID 71123831
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023914
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
4-[4-(1-benzofuran-5-yl)-2-hydroxyphenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444216
4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023296
4-(1-benzofuran-5-yl)-1H-pyrazol-5-amine
CID 117288402
4-[4-(1-benzofuran-5-yl)-2-fluorocyclopenta-1,3-dien-1-yl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 154990817
5-(1-benzofuran-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82387639
(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66787789

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).