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

C22H24N4O2S — CID 1005871

IUPAC2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)c1
InChIInChI=1S/C22H24N4O2S/c1-17-6-5-9-19(14-17)26-20(15-18-7-3-2-4-8-18)23-24-22(26)29-16-21(27)25-10-12-28-13-11-25/h2-9,14H,10-13,15-16H2,1H3
InChIKeyZEZDLKFPPBVPSW-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.12
Rot. Bonds6

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

2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1005871) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1005871
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)c1
InChIInChI=1S/C22H24N4O2S/c1-17-6-5-9-19(14-17)26-20(15-18-7-3-2-4-8-18)23-24-22(26)29-16-21(27)25-10-12-28-13-11-25/h2-9,14H,10-13,15-16H2,1H3
InChIKeyZEZDLKFPPBVPSW-UHFFFAOYSA-N
XLogP3.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1005871) is 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is ZEZDLKFPPBVPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-17-6-5-9-19(14-17)26-20(15-18-7-3-2-4-8-18)23-24-22(26)29-16-21(27)25-10-12-28-13-11-25/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 408.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1005871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).