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

C21H21FN4O2S — CID 1319630

IUPAC2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H21FN4O2S/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
InChIKeyQRWWPPJPBXBPGC-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.95
Rot. Bonds6

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

2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1319630) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1319630
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H21FN4O2S/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
InChIKeyQRWWPPJPBXBPGC-UHFFFAOYSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.95
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-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1319630) is 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is QRWWPPJPBXBPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/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-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 412.49 g/mol, XLogP of 2.95, 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-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1319630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).