N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C20H20N4O3S — CID 2214578

IUPACN-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-21-19(26)15-6-4-3-5-7-15)22-23-20(24)28-13-17(25)14-8-10-16(27-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyVFKKCNLGAVGRSX-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.73
Rot. Bonds8

About N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2214578) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2214578
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-21-19(26)15-6-4-3-5-7-15)22-23-20(24)28-13-17(25)14-8-10-16(27-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyVFKKCNLGAVGRSX-UHFFFAOYSA-N
XLogP2.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2214578) is N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1.
What is the InChIKey of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is VFKKCNLGAVGRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-18(12-21-19(26)15-6-4-3-5-7-15)22-23-20(24)28-13-17(25)14-8-10-16(27-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,21,26).
What are the key properties of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 396.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2214578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).