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

C25H20ClN5OS — CID 4880550

IUPAC2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H20ClN5OS/c1-17(24(32)28-20-11-7-10-19(14-20)15-27)33-25-30-29-23(21-12-5-6-13-22(21)26)31(25)16-18-8-3-2-4-9-18/h2-14,17H,16H2,1H3,(H,28,32)
InChIKeyLOTOEFAUFRXGLE-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.64
Rot. Bonds7

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

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (PubChem CID 4880550) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
PubChem CID4880550
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H20ClN5OS/c1-17(24(32)28-20-11-7-10-19(14-20)15-27)33-25-30-29-23(21-12-5-6-13-22(21)26)31(25)16-18-8-3-2-4-9-18/h2-14,17H,16H2,1H3,(H,28,32)
InChIKeyLOTOEFAUFRXGLE-UHFFFAOYSA-N
XLogP5.64
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55418166
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 18270586
N-[4-[2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774497
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3168801
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 78456043
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 18278924
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 9274086

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (CID 4880550) is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is CC(Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is LOTOEFAUFRXGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c1-17(24(32)28-20-11-7-10-19(14-20)15-27)33-25-30-29-23(21-12-5-6-13-22(21)26)31(25)16-18-8-3-2-4-9-18/h2-14,17H,16H2,1H3,(H,28,32).
What are the key properties of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 473.99 g/mol, XLogP of 5.64, 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-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 4880550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).