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

C21H21ClN4O2S — CID 42966518

IUPACN-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2S/c1-4-26-19(16-5-9-17(22)10-6-16)24-25-21(26)29-14(3)20(28)23-18-11-7-15(8-12-18)13(2)27/h5-12,14H,4H2,1-3H3,(H,23,28)
InChIKeyRJSNTIHGGZWVBE-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.94
Rot. Bonds7

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

N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42966518) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42966518
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2S/c1-4-26-19(16-5-9-17(22)10-6-16)24-25-21(26)29-14(3)20(28)23-18-11-7-15(8-12-18)13(2)27/h5-12,14H,4H2,1-3H3,(H,23,28)
InChIKeyRJSNTIHGGZWVBE-UHFFFAOYSA-N
XLogP4.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46620010
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2639592
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138555
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
(2S)-N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7625705
(2S)-N-(4-acetylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7363003
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 21371425
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739908
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42966518) is N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RJSNTIHGGZWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-4-26-19(16-5-9-17(22)10-6-16)24-25-21(26)29-14(3)20(28)23-18-11-7-15(8-12-18)13(2)27/h5-12,14H,4H2,1-3H3,(H,23,28).
What are the key properties of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 428.95 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).