4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C23H20ClN3OS — CID 3435788

IUPAC4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCc3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3OS/c1-16-6-8-17(9-7-16)15-29-23-26-25-22(18-4-3-5-21(14-18)28-2)27(23)20-12-10-19(24)11-13-20/h3-14H,15H2,1-2H3
InChIKeyNOQIFAVYRDLMGX-UHFFFAOYSA-N
MW421.95 g/mol
LogP6.20
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 3435788) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID3435788
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCc3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3OS/c1-16-6-8-17(9-7-16)15-29-23-26-25-22(18-4-3-5-21(14-18)28-2)27(23)20-12-10-19(24)11-13-20/h3-14H,15H2,1-2H3
InChIKeyNOQIFAVYRDLMGX-UHFFFAOYSA-N
XLogP6.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2613430
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40552549
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 7207705
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 3435788) is 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is COc1cccc(-c2nnc(SCc3ccc(C)cc3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is NOQIFAVYRDLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-16-6-8-17(9-7-16)15-29-23-26-25-22(18-4-3-5-21(14-18)28-2)27(23)20-12-10-19(24)11-13-20/h3-14H,15H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 421.95 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 3435788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).