2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C21H22FN5O4S2 — CID 2121177

IUPAC2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O4S2/c1-23-19(28)14-32-21-25-24-20(27(21)17-7-5-16(22)6-8-17)15-3-2-4-18(13-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12,14H2,1H3,(H,23,28)
InChIKeyKVSGUUKNEKROAA-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.93
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 2121177) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID2121177
Molecular FormulaC21H22FN5O4S2
Molecular Weight491.57 g/mol
Exact Mass491.11
IUPAC Name2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O4S2/c1-23-19(28)14-32-21-25-24-20(27(21)17-7-5-16(22)6-8-17)15-3-2-4-18(13-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12,14H2,1H3,(H,23,28)
InChIKeyKVSGUUKNEKROAA-UHFFFAOYSA-N
XLogP1.93
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 2121177) is 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is KVSGUUKNEKROAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c1-23-19(28)14-32-21-25-24-20(27(21)17-7-5-16(22)6-8-17)15-3-2-4-18(13-15)33(29,30)26-9-11-31-12-10-26/h2-8,13H,9-12,14H2,1H3,(H,23,28).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 491.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2121177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).