3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C21H23N5O2S — CID 55631324

IUPAC3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccccc1-n1c(SCc2cccc(C(N)=O)c2)nnc1N1CCOCC1
InChIInChI=1S/C21H23N5O2S/c1-15-5-2-3-8-18(15)26-20(25-9-11-28-12-10-25)23-24-21(26)29-14-16-6-4-7-17(13-16)19(22)27/h2-8,13H,9-12,14H2,1H3,(H2,22,27)
InChIKeyFRLWUTWMAZTGKO-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.80
Rot. Bonds6

About 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 55631324) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID55631324
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccccc1-n1c(SCc2cccc(C(N)=O)c2)nnc1N1CCOCC1
InChIInChI=1S/C21H23N5O2S/c1-15-5-2-3-8-18(15)26-20(25-9-11-28-12-10-25)23-24-21(26)29-14-16-6-4-7-17(13-16)19(22)27/h2-8,13H,9-12,14H2,1H3,(H2,22,27)
InChIKeyFRLWUTWMAZTGKO-UHFFFAOYSA-N
XLogP2.80
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46826082
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60601967
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
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
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-phenyl-N-propan-2-ylacetamide
CID 46677062
6-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55393492
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753248
N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27275020
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753272

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 55631324) is 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cc1ccccc1-n1c(SCc2cccc(C(N)=O)c2)nnc1N1CCOCC1.
What is the InChIKey of 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is FRLWUTWMAZTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-5-2-3-8-18(15)26-20(25-9-11-28-12-10-25)23-24-21(26)29-14-16-6-4-7-17(13-16)19(22)27/h2-8,13H,9-12,14H2,1H3,(H2,22,27).
What are the key properties of 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 409.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 55631324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).