N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C21H23N5O3S — CID 4106267

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-3-26-18(13-22-20(28)15-9-11-17(29-2)12-10-15)24-25-21(26)30-14-19(27)23-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyVTTKTTMRMZDZQC-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.97
Rot. Bonds9

About N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 4106267) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID4106267
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-3-26-18(13-22-20(28)15-9-11-17(29-2)12-10-15)24-25-21(26)30-14-19(27)23-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyVTTKTTMRMZDZQC-UHFFFAOYSA-N
XLogP2.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 4106267) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is VTTKTTMRMZDZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-26-18(13-22-20(28)15-9-11-17(29-2)12-10-15)24-25-21(26)30-14-19(27)23-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 425.51 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4106267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).