3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole

C18H17Cl2N3O2S — CID 19730885

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1OC
InChIInChI=1S/C18H17Cl2N3O2S/c1-23-17(12-5-7-15(24-2)16(9-12)25-3)21-22-18(23)26-10-11-4-6-13(19)14(20)8-11/h4-9H,10H2,1-3H3
InChIKeySSOYRYCRSUBNIX-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.10
Rot. Bonds6

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 19730885) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID19730885
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1OC
InChIInChI=1S/C18H17Cl2N3O2S/c1-23-17(12-5-7-15(24-2)16(9-12)25-3)21-22-18(23)26-10-11-4-6-13(19)14(20)8-11/h4-9H,10H2,1-3H3
InChIKeySSOYRYCRSUBNIX-UHFFFAOYSA-N
XLogP5.10
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729080
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)pyridazine
CID 43936895
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
3-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17384135
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole (CID 19730885) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1OC.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is SSOYRYCRSUBNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c1-23-17(12-5-7-15(24-2)16(9-12)25-3)21-22-18(23)26-10-11-4-6-13(19)14(20)8-11/h4-9H,10H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 410.33 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19730885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).