3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C18H12Cl3N3OS — CID 5038640

IUPAC3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H12Cl3N3OS/c1-24-17(16-8-11-7-12(19)3-5-15(11)25-16)22-23-18(24)26-9-10-2-4-13(20)14(21)6-10/h2-8H,9H2,1H3
InChIKeyPCSSYDDVIZWJCD-UHFFFAOYSA-N
MW424.74 g/mol
LogP6.48
Rot. Bonds4

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

3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 5038640) has the molecular formula C18H12Cl3N3OS and a molecular weight of 424.74 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID5038640
Molecular FormulaC18H12Cl3N3OS
Molecular Weight424.74 g/mol
Exact Mass422.98
IUPAC Name3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H12Cl3N3OS/c1-24-17(16-8-11-7-12(19)3-5-15(11)25-16)22-23-18(24)26-9-10-2-4-13(20)14(21)6-10/h2-8H,9H2,1H3
InChIKeyPCSSYDDVIZWJCD-UHFFFAOYSA-N
XLogP6.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(1-benzofuran-2-yl)-5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 126336194
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 126351893
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126347349
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 126350194
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 126335837
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126354710
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 5038640) is 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is PCSSYDDVIZWJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N3OS/c1-24-17(16-8-11-7-12(19)3-5-15(11)25-16)22-23-18(24)26-9-10-2-4-13(20)14(21)6-10/h2-8H,9H2,1H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 424.74 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 5038640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).