1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one

C17H15N3O2 — CID 19811645

IUPAC1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one
SMILESCC1(C)C(=O)Oc2ccc3ccc(Cn4cncn4)cc3c21
InChIInChI=1S/C17H15N3O2/c1-17(2)15-13-7-11(8-20-10-18-9-19-20)3-4-12(13)5-6-14(15)22-16(17)21/h3-7,9-10H,8H2,1-2H3
InChIKeyUQSVVKDTVCZJEH-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.68
Rot. Bonds2

About 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one

1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one (PubChem CID 19811645) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one
PubChem CID19811645
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one
SMILESCC1(C)C(=O)Oc2ccc3ccc(Cn4cncn4)cc3c21
InChIInChI=1S/C17H15N3O2/c1-17(2)15-13-7-11(8-20-10-18-9-19-20)3-4-12(13)5-6-14(15)22-16(17)21/h3-7,9-10H,8H2,1-2H3
InChIKeyUQSVVKDTVCZJEH-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 131667422
2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
CID 19858065
N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 58978477
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858049
2-[1-hydroxy-5-(1,2,4-triazol-1-ylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 91381656
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
1-acetamido-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 55972310
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one?
The IUPAC name of 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one (CID 19811645) is 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one.
What is the SMILES notation for 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one?
The canonical SMILES for 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one is CC1(C)C(=O)Oc2ccc3ccc(Cn4cncn4)cc3c21.
What is the InChIKey of 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one?
The InChIKey is UQSVVKDTVCZJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-17(2)15-13-7-11(8-20-10-18-9-19-20)3-4-12(13)5-6-14(15)22-16(17)21/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one?
1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one has a molecular weight of 293.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 19811645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).