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

C24H29N5O2S — CID 55423230

IUPAC2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NCCc3ccccc3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C24H29N5O2S/c1-18-8-10-21(11-9-18)29-23(28-14-16-31-17-15-28)26-27-24(29)32-19(2)22(30)25-13-12-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3,(H,25,30)
InChIKeyBPTVYRYIBTVAEI-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.25
Rot. Bonds8

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

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 55423230) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID55423230
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NCCc3ccccc3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C24H29N5O2S/c1-18-8-10-21(11-9-18)29-23(28-14-16-31-17-15-28)26-27-24(29)32-19(2)22(30)25-13-12-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3,(H,25,30)
InChIKeyBPTVYRYIBTVAEI-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
N-(ethylcarbamoyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46608914
N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55459813
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-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-(cyclohexylmethyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55385621
(2S)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27970700
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9304183
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (CID 55423230) is 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is Cc1ccc(-n2c(SC(C)C(=O)NCCc3ccccc3)nnc2N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is BPTVYRYIBTVAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-18-8-10-21(11-9-18)29-23(28-14-16-31-17-15-28)26-27-24(29)32-19(2)22(30)25-13-12-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3,(H,25,30).
What are the key properties of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 451.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 55423230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).