N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H24ClN5O2S — CID 3138555

IUPACN-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H24ClN5O2S/c1-4-28-20(13-24-18-11-7-17(23)8-12-18)26-27-22(28)31-15(3)21(30)25-19-9-5-16(6-10-19)14(2)29/h5-12,15,24H,4,13H2,1-3H3,(H,25,30)
InChIKeyYWEVVBDOTFEFHZ-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.89
Rot. Bonds9

About N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3138555) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3138555
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC NameN-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H24ClN5O2S/c1-4-28-20(13-24-18-11-7-17(23)8-12-18)26-27-22(28)31-15(3)21(30)25-19-9-5-16(6-10-19)14(2)29/h5-12,15,24H,4,13H2,1-3H3,(H,25,30)
InChIKeyYWEVVBDOTFEFHZ-UHFFFAOYSA-N
XLogP4.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42966518
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138558
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1151848
N-(4-acetylphenyl)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42981283
N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140154
2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3167447
N-(4-acetylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42963660
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40649977
(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651738
N-(4-chlorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4821286
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728
(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3138555) is N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(CNc2ccc(Cl)cc2)nnc1SC(C)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YWEVVBDOTFEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-4-28-20(13-24-18-11-7-17(23)8-12-18)26-27-22(28)31-15(3)21(30)25-19-9-5-16(6-10-19)14(2)29/h5-12,15,24H,4,13H2,1-3H3,(H,25,30).
What are the key properties of N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 457.99 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3138555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).