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

C23H20ClN5OS — CID 42974821

IUPAC2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5OS/c1-16(22(30)26-20-11-9-19(24)10-12-20)31-23-28-27-21(18-8-5-13-25-14-18)29(23)15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,26,30)
InChIKeySKFLWZMBOASLFG-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.16
Rot. Bonds7

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

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (PubChem CID 42974821) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
PubChem CID42974821
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN5OS/c1-16(22(30)26-20-11-9-19(24)10-12-20)31-23-28-27-21(18-8-5-13-25-14-18)29(23)15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,26,30)
InChIKeySKFLWZMBOASLFG-UHFFFAOYSA-N
XLogP5.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide with MolForge

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Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55420870
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3168095
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 18091441
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1151786
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7442349
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112785544
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 43014682
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 18270586
(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 39819213

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (CID 42974821) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is CC(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The InChIKey is SKFLWZMBOASLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-16(22(30)26-20-11-9-19(24)10-12-20)31-23-28-27-21(18-8-5-13-25-14-18)29(23)15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,26,30).
What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide has a molecular weight of 449.97 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 42974821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).