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

C20H21N5O2S — CID 4148392

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-10-15(11-9-14)19(27)21-12-17-23-24-20(25(17)2)28-13-18(26)22-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyHUQYMURPYRQUKO-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.78
Rot. Bonds7

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

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide (PubChem CID 4148392) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
PubChem CID4148392
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-10-15(11-9-14)19(27)21-12-17-23-24-20(25(17)2)28-13-18(26)22-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyHUQYMURPYRQUKO-UHFFFAOYSA-N
XLogP2.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide (CID 4148392) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?
The InChIKey is HUQYMURPYRQUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-8-10-15(11-9-14)19(27)21-12-17-23-24-20(25(17)2)28-13-18(26)22-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide has a molecular weight of 395.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 4148392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).