2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C24H29N5O2S — CID 46677062

IUPAC2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1N1CCOCC1
InChIInChI=1S/C24H29N5O2S/c1-18(2)28(20-10-5-4-6-11-20)22(30)17-32-24-26-25-23(27-13-15-31-16-14-27)29(24)21-12-8-7-9-19(21)3/h4-12,18H,13-17H2,1-3H3
InChIKeyKHGBVTVJUSMKAG-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.95
Rot. Bonds7

About 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 46677062) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID46677062
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1N1CCOCC1
InChIInChI=1S/C24H29N5O2S/c1-18(2)28(20-10-5-4-6-11-20)22(30)17-32-24-26-25-23(27-13-15-31-16-14-27)29(24)21-12-8-7-9-19(21)3/h4-12,18H,13-17H2,1-3H3
InChIKeyKHGBVTVJUSMKAG-UHFFFAOYSA-N
XLogP3.95
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461138
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 16585681
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
N-[(4-ethylphenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461207
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46670093
(2S)-N,N-dimethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27753765
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60601967
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753248
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41425115
N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243
3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631324
(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41461324

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 46677062) is 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is Cc1ccccc1-n1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1N1CCOCC1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is KHGBVTVJUSMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-18(2)28(20-10-5-4-6-11-20)22(30)17-32-24-26-25-23(27-13-15-31-16-14-27)29(24)21-12-8-7-9-19(21)3/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 451.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 46677062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).