2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

C22H24N4O2S — CID 45167544

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCSc1ccc(-c2ccc3c(c2)CC(CNC(=O)Cn2nc(C)nc2C)O3)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-24-15(2)26(25-14)13-22(27)23-12-19-11-18-10-17(6-9-21(18)28-19)16-4-7-20(29-3)8-5-16/h4-10,19H,11-13H2,1-3H3,(H,23,27)
InChIKeyWYVDSBJTSMZHHS-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.40
Rot. Bonds6

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 45167544) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID45167544
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCSc1ccc(-c2ccc3c(c2)CC(CNC(=O)Cn2nc(C)nc2C)O3)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-24-15(2)26(25-14)13-22(27)23-12-19-11-18-10-17(6-9-21(18)28-19)16-4-7-20(29-3)8-5-16/h4-10,19H,11-13H2,1-3H3,(H,23,27)
InChIKeyWYVDSBJTSMZHHS-UHFFFAOYSA-N
XLogP3.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 45167544) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is CSc1ccc(-c2ccc3c(c2)CC(CNC(=O)Cn2nc(C)nc2C)O3)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is WYVDSBJTSMZHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-24-15(2)26(25-14)13-22(27)23-12-19-11-18-10-17(6-9-21(18)28-19)16-4-7-20(29-3)8-5-16/h4-10,19H,11-13H2,1-3H3,(H,23,27).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 45167544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).