N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C24H29N5O2S — CID 55459813

IUPACN-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(N2CCOCC2)n1-c1ccc(C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H29N5O2S/c1-3-21(22(30)25-17-19-7-5-4-6-8-19)32-24-27-26-23(28-13-15-31-16-14-28)29(24)20-11-9-18(2)10-12-20/h4-12,21H,3,13-17H2,1-2H3,(H,25,30)
InChIKeyLMCGHSHNUVELPX-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.60
Rot. Bonds8

About N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 55459813) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID55459813
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(N2CCOCC2)n1-c1ccc(C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H29N5O2S/c1-3-21(22(30)25-17-19-7-5-4-6-8-19)32-24-27-26-23(28-13-15-31-16-14-28)29(24)20-11-9-18(2)10-12-20/h4-12,21H,3,13-17H2,1-2H3,(H,25,30)
InChIKeyLMCGHSHNUVELPX-UHFFFAOYSA-N
XLogP3.60
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-(ethylcarbamoyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46608914
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51319233
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 25340867
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
N-(benzylcarbamoyl)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 55459813) is N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(N2CCOCC2)n1-c1ccc(C)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is LMCGHSHNUVELPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-3-21(22(30)25-17-19-7-5-4-6-8-19)32-24-27-26-23(28-13-15-31-16-14-28)29(24)20-11-9-18(2)10-12-20/h4-12,21H,3,13-17H2,1-2H3,(H,25,30).
What are the key properties of N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 451.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 55459813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).