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

C19H18ClN5O2S — CID 30795218

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-25(10-17(26)23-16-5-3-2-4-15(16)20)18(27)14-8-6-13(7-9-14)11-28-19-21-12-22-24-19/h2-9,12H,10-11H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyKVXRZKOWTURTOE-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.46
Rot. Bonds7

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

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 30795218) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID30795218
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-25(10-17(26)23-16-5-3-2-4-15(16)20)18(27)14-8-6-13(7-9-14)11-28-19-21-12-22-24-19/h2-9,12H,10-11H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyKVXRZKOWTURTOE-UHFFFAOYSA-N
XLogP3.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55360694
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51156929
N-[2-(2-chloroanilino)-2-oxoethyl]-4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 9409794
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 45054225
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-6-oxo-1H-pyridazine-3-carboxamide
CID 9409881
N-(2-chlorophenyl)-2-[[2-(4-ethylphenoxy)acetyl]-methylamino]acetamide
CID 9409682
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
methyl 3-[[2-(2-chloroanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 55789119
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 30795218) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is KVXRZKOWTURTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-25(10-17(26)23-16-5-3-2-4-15(16)20)18(27)14-8-6-13(7-9-14)11-28-19-21-12-22-24-19/h2-9,12H,10-11H2,1H3,(H,23,26)(H,21,22,24).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 415.91 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 30795218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).