3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole

C23H19Cl2N3O2S — CID 2042822

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-29-17-10-6-15(7-11-17)22-26-27-23(28(22)16-8-12-18(30-2)13-9-16)31-14-19-20(24)4-3-5-21(19)25/h3-13H,14H2,1-2H3
InChIKeyJAIOYEIITWFWLP-UHFFFAOYSA-N
MW472.40 g/mol
LogP6.55
Rot. Bonds7

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 2042822) has the molecular formula C23H19Cl2N3O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
PubChem CID2042822
Molecular FormulaC23H19Cl2N3O2S
Molecular Weight472.40 g/mol
Exact Mass471.06
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-29-17-10-6-15(7-11-17)22-26-27-23(28(22)16-8-12-18(30-2)13-9-16)31-14-19-20(24)4-3-5-21(19)25/h3-13H,14H2,1-2H3
InChIKeyJAIOYEIITWFWLP-UHFFFAOYSA-N
XLogP6.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 3268580
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 134117950
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2060106
4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 40651678
4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112775253

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole (CID 2042822) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is JAIOYEIITWFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S/c1-29-17-10-6-15(7-11-17)22-26-27-23(28(22)16-8-12-18(30-2)13-9-16)31-14-19-20(24)4-3-5-21(19)25/h3-13H,14H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 472.40 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 2042822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).