N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H18N4O2S — CID 2193118

IUPACN-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C23H18N4O2S/c1-27-22(15-7-3-2-4-8-15)25-26-23(27)30-14-21(28)24-16-11-12-18-17-9-5-6-10-19(17)29-20(18)13-16/h2-13H,14H2,1H3,(H,24,28)
InChIKeyXSQXHRXJCIKADP-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.11
Rot. Bonds5

About N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2193118) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2193118
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC NameN-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C23H18N4O2S/c1-27-22(15-7-3-2-4-8-15)25-26-23(27)30-14-21(28)24-16-11-12-18-17-9-5-6-10-19(17)29-20(18)13-16/h2-13H,14H2,1H3,(H,24,28)
InChIKeyXSQXHRXJCIKADP-UHFFFAOYSA-N
XLogP5.11
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2193118) is N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1.
What is the InChIKey of N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XSQXHRXJCIKADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-27-22(15-7-3-2-4-8-15)25-26-23(27)30-14-21(28)24-16-11-12-18-17-9-5-6-10-19(17)29-20(18)13-16/h2-13H,14H2,1H3,(H,24,28).
What are the key properties of N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2193118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).