2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one

C29H29ClN4O4S2 — CID 4848962

IUPAC2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H29ClN4O4S2/c1-3-21-10-12-22(13-11-21)27(35)20(2)39-29-32-31-28(34(29)25-8-5-7-24(30)19-25)23-6-4-9-26(18-23)40(36,37)33-14-16-38-17-15-33/h4-13,18-20H,3,14-17H2,1-2H3
InChIKeyNTRRHLCGFCOFTC-UHFFFAOYSA-N
MW597.16 g/mol
LogP5.53
Rot. Bonds9

About 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one

2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (PubChem CID 4848962) has the molecular formula C29H29ClN4O4S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
PubChem CID4848962
Molecular FormulaC29H29ClN4O4S2
Molecular Weight597.16 g/mol
Exact Mass596.13
IUPAC Name2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H29ClN4O4S2/c1-3-21-10-12-22(13-11-21)27(35)20(2)39-29-32-31-28(34(29)25-8-5-7-24(30)19-25)23-6-4-9-26(18-23)40(36,37)33-14-16-38-17-15-33/h4-13,18-20H,3,14-17H2,1-2H3
InChIKeyNTRRHLCGFCOFTC-UHFFFAOYSA-N
XLogP5.53
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2118188
4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 3503191
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214
(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 98420261
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 98418007

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (CID 4848962) is 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)C(C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The InChIKey is NTRRHLCGFCOFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4S2/c1-3-21-10-12-22(13-11-21)27(35)20(2)39-29-32-31-28(34(29)25-8-5-7-24(30)19-25)23-6-4-9-26(18-23)40(36,37)33-14-16-38-17-15-33/h4-13,18-20H,3,14-17H2,1-2H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one has a molecular weight of 597.16 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 4848962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).