4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine

C20H21ClN4OS — CID 46826082

IUPAC4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccccc1-n1c(SCc2cccc(Cl)c2)nnc1N1CCOCC1
InChIInChI=1S/C20H21ClN4OS/c1-15-5-2-3-8-18(15)25-19(24-9-11-26-12-10-24)22-23-20(25)27-14-16-6-4-7-17(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyPWGVGWXPABZACC-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.36
Rot. Bonds5

About 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 46826082) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID46826082
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccccc1-n1c(SCc2cccc(Cl)c2)nnc1N1CCOCC1
InChIInChI=1S/C20H21ClN4OS/c1-15-5-2-3-8-18(15)25-19(24-9-11-26-12-10-24)22-23-20(25)27-14-16-6-4-7-17(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyPWGVGWXPABZACC-UHFFFAOYSA-N
XLogP4.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631324
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60601967
4-[5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27753396
6-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55393492
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753248
N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243
N,N-diethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461138
4-[5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24675316
N-[(4-ethylphenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461207
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41461324

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 46826082) is 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine is Cc1ccccc1-n1c(SCc2cccc(Cl)c2)nnc1N1CCOCC1.
What is the InChIKey of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is PWGVGWXPABZACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-15-5-2-3-8-18(15)25-19(24-9-11-26-12-10-24)22-23-20(25)27-14-16-6-4-7-17(21)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 400.94 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 46826082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).