N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C20H21N5O2S — CID 38768902

IUPACN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H21N5O2S/c1-24(12-19(26)23-17-5-3-4-6-18(17)28-2)20(27)16-9-7-15(8-10-16)11-25-14-21-13-22-25/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyPQLFAQCMILCQLL-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.76
Rot. Bonds7

About N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 38768902) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID38768902
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H21N5O2S/c1-24(12-19(26)23-17-5-3-4-6-18(17)28-2)20(27)16-9-7-15(8-10-16)11-25-14-21-13-22-25/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyPQLFAQCMILCQLL-UHFFFAOYSA-N
XLogP2.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 41476856
4-acetamido-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417009
3,5-dichloro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417026
N,3,4-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417071
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 42033517
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24681947
5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 38763661
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 30944934
2,4-difluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 2568683
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
4-chloro-2-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38768863

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 38768902) is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is PQLFAQCMILCQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-24(12-19(26)23-17-5-3-4-6-18(17)28-2)20(27)16-9-7-15(8-10-16)11-25-14-21-13-22-25/h3-10,13-14H,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 395.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 38768902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).