3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C24H26N6O2S — CID 46683467

IUPAC3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1nnc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1
InChIInChI=1S/C24H26N6O2S/c1-17-22(23(32)30(28(17)3)20-12-8-5-9-13-20)25-21(31)14-15-33-24-27-26-18(2)29(24)16-19-10-6-4-7-11-19/h4-13H,14-16H2,1-3H3,(H,25,31)
InChIKeyXSBPQNDMTOBDDS-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.55
Rot. Bonds8

About 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 46683467) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID46683467
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1nnc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1
InChIInChI=1S/C24H26N6O2S/c1-17-22(23(32)30(28(17)3)20-12-8-5-9-13-20)25-21(31)14-15-33-24-27-26-18(2)29(24)16-19-10-6-4-7-11-19/h4-13H,14-16H2,1-3H3,(H,25,31)
InChIKeyXSBPQNDMTOBDDS-UHFFFAOYSA-N
XLogP3.55
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46683254
3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 24671160
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 24589595
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 16513874
3-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 24651917
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 55482102
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55482768
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729856
2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 19727095

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 46683467) is 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1nnc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1.
What is the InChIKey of 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is XSBPQNDMTOBDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-17-22(23(32)30(28(17)3)20-12-8-5-9-13-20)25-21(31)14-15-33-24-27-26-18(2)29(24)16-19-10-6-4-7-11-19/h4-13H,14-16H2,1-3H3,(H,25,31).
What are the key properties of 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 462.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 46683467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).