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

C21H21ClN4O2S — CID 1005643

IUPAC2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H21ClN4O2S/c22-17-6-8-18(9-7-17)26-19(14-16-4-2-1-3-5-16)23-24-21(26)29-15-20(27)25-10-12-28-13-11-25/h1-9H,10-15H2
InChIKeyMNOCWGXIMBSSCF-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.46
Rot. Bonds6

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

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1005643) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1005643
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H21ClN4O2S/c22-17-6-8-18(9-7-17)26-19(14-16-4-2-1-3-5-16)23-24-21(26)29-15-20(27)25-10-12-28-13-11-25/h1-9H,10-15H2
InChIKeyMNOCWGXIMBSSCF-UHFFFAOYSA-N
XLogP3.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.46
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-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1005643) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is MNOCWGXIMBSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-17-6-8-18(9-7-17)26-19(14-16-4-2-1-3-5-16)23-24-21(26)29-15-20(27)25-10-12-28-13-11-25/h1-9H,10-15H2.
What are the key properties of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 428.95 g/mol, XLogP of 3.46, 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-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1005643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).