N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C20H21N5O2S — CID 9108313

IUPACN-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCCc1ccccc1NC(=O)CNC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H21N5O2S/c1-2-15-5-3-4-6-17(15)24-18(26)11-21-19(27)16-9-7-14(8-10-16)12-28-20-22-13-23-25-20/h3-10,13H,2,11-12H2,1H3,(H,21,27)(H,24,26)(H,22,23,25)
InChIKeyWFZGGKMSMNMFFC-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.03
Rot. Bonds8

About N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 9108313) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID9108313
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCCc1ccccc1NC(=O)CNC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H21N5O2S/c1-2-15-5-3-4-6-17(15)24-18(26)11-21-19(27)16-9-7-14(8-10-16)12-28-20-22-13-23-25-20/h3-10,13H,2,11-12H2,1H3,(H,21,27)(H,24,26)(H,22,23,25)
InChIKeyWFZGGKMSMNMFFC-UHFFFAOYSA-N
XLogP3.03
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 26678506
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30795218
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 47057944
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55507813
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
4-(carbamoylamino)-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 26076497

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 9108313) is N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CCc1ccccc1NC(=O)CNC(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is WFZGGKMSMNMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-15-5-3-4-6-17(15)24-18(26)11-21-19(27)16-9-7-14(8-10-16)12-28-20-22-13-23-25-20/h3-10,13H,2,11-12H2,1H3,(H,21,27)(H,24,26)(H,22,23,25).
What are the key properties of N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 395.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 9108313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).