4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C21H23ClN4O3S2 — CID 1146575

IUPAC4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H23ClN4O3S2/c1-2-26-20(23-24-21(26)30-15-16-3-7-18(22)8-4-16)17-5-9-19(10-6-17)31(27,28)25-11-13-29-14-12-25/h3-10H,2,11-15H2,1H3
InChIKeyBJPCNIZXZZOVJV-UHFFFAOYSA-N
MW479.03 g/mol
LogP3.93
Rot. Bonds7

About 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 1146575) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID1146575
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC Name4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H23ClN4O3S2/c1-2-26-20(23-24-21(26)30-15-16-3-7-18(22)8-4-16)17-5-9-19(10-6-17)31(27,28)25-11-13-29-14-12-25/h3-10H,2,11-15H2,1H3
InChIKeyBJPCNIZXZZOVJV-UHFFFAOYSA-N
XLogP3.93
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine with MolForge

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Related Compounds

1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168659
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 3503191
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3170433
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173394

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 1146575) is 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is BJPCNIZXZZOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-2-26-20(23-24-21(26)30-15-16-3-7-18(22)8-4-16)17-5-9-19(10-6-17)31(27,28)25-11-13-29-14-12-25/h3-10H,2,11-15H2,1H3.
What are the key properties of 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 479.03 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 1146575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).