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

C29H29FN4O4S2 — CID 2478507

IUPAC2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C29H29FN4O4S2/c1-19-15-21(3)26(16-20(19)2)27(35)18-39-29-32-31-28(34(29)24-9-7-23(30)8-10-24)22-5-4-6-25(17-22)40(36,37)33-11-13-38-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyCABJGWYJONKACG-UHFFFAOYSA-N
MW580.71 g/mol
LogP4.99
Rot. Bonds8

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

2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2478507) has the molecular formula C29H29FN4O4S2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2478507
Molecular FormulaC29H29FN4O4S2
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C29H29FN4O4S2/c1-19-15-21(3)26(16-20(19)2)27(35)18-39-29-32-31-28(34(29)24-9-7-23(30)8-10-24)22-5-4-6-25(17-22)40(36,37)33-11-13-38-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyCABJGWYJONKACG-UHFFFAOYSA-N
XLogP4.99
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
(2R)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 2527819
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2118188
methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4853571
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
2-[[4-(3-methylphenyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3190540
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99686561
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 4848962

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]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 2478507) is 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2ccc(F)cc2)cc1C.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is CABJGWYJONKACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S2/c1-19-15-21(3)26(16-20(19)2)27(35)18-39-29-32-31-28(34(29)24-9-7-23(30)8-10-24)22-5-4-6-25(17-22)40(36,37)33-11-13-38-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 580.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 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]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2478507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).