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

C23H20ClN3OS — CID 3935725

IUPAC3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C23H20ClN3OS/c1-16-10-12-18(13-11-16)27-22(20-8-3-4-9-21(20)24)25-26-23(27)29-15-17-6-5-7-19(14-17)28-2/h3-14H,15H2,1-2H3
InChIKeyUCLIGRRAFXPLBK-UHFFFAOYSA-N
MW421.95 g/mol
LogP6.20
Rot. Bonds6

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

3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 3935725) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID3935725
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C23H20ClN3OS/c1-16-10-12-18(13-11-16)27-22(20-8-3-4-9-21(20)24)25-26-23(27)29-15-17-6-5-7-19(14-17)28-2/h3-14H,15H2,1-2H3
InChIKeyUCLIGRRAFXPLBK-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-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 2039727
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112775253
3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole (CID 3935725) is 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole is COc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is UCLIGRRAFXPLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-16-10-12-18(13-11-16)27-22(20-8-3-4-9-21(20)24)25-26-23(27)29-15-17-6-5-7-19(14-17)28-2/h3-14H,15H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-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 3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 3935725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).