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

C23H24N6O2S — CID 24589685

IUPACN-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1c(SCCC(=O)Nc2ccccc2C#N)nnc1N1CCOCC1
InChIInChI=1S/C23H24N6O2S/c1-17-6-2-5-9-20(17)29-22(28-11-13-31-14-12-28)26-27-23(29)32-15-10-21(30)25-19-8-4-3-7-18(19)16-24/h2-9H,10-15H2,1H3,(H,25,30)
InChIKeyXWNUMBYHKKQACD-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.40
Rot. Bonds7

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

N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24589685) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24589685
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1c(SCCC(=O)Nc2ccccc2C#N)nnc1N1CCOCC1
InChIInChI=1S/C23H24N6O2S/c1-17-6-2-5-9-20(17)29-22(28-11-13-31-14-12-28)26-27-23(29)32-15-10-21(30)25-19-8-4-3-7-18(19)16-24/h2-9H,10-15H2,1H3,(H,25,30)
InChIKeyXWNUMBYHKKQACD-UHFFFAOYSA-N
XLogP3.40
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753272
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826158
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27275020
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
N,N-diethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461138
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46670093
3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631324
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482415
N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78831095

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24589685) is N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1-n1c(SCCC(=O)Nc2ccccc2C#N)nnc1N1CCOCC1.
What is the InChIKey of N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XWNUMBYHKKQACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-17-6-2-5-9-20(17)29-22(28-11-13-31-14-12-28)26-27-23(29)32-15-10-21(30)25-19-8-4-3-7-18(19)16-24/h2-9H,10-15H2,1H3,(H,25,30).
What are the key properties of N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24589685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).