3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole

C20H18Cl2N4S — CID 57475386

IUPAC3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H18Cl2N4S/c1-2-26-19(10-13-11-23-18-9-4-3-6-14(13)18)24-25-20(26)27-12-15-16(21)7-5-8-17(15)22/h3-9,11,23H,2,10,12H2,1H3
InChIKeyJWAKVDYLOYTRAI-UHFFFAOYSA-N
MW417.37 g/mol
LogP5.97
Rot. Bonds6

About 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole

3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 57475386) has the molecular formula C20H18Cl2N4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID57475386
Molecular FormulaC20H18Cl2N4S
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H18Cl2N4S/c1-2-26-19(10-13-11-23-18-9-4-3-6-14(13)18)24-25-20(26)27-12-15-16(21)7-5-8-17(15)22/h3-9,11,23H,2,10,12H2,1H3
InChIKeyJWAKVDYLOYTRAI-UHFFFAOYSA-N
XLogP5.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 57475386) is 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole is CCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is JWAKVDYLOYTRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4S/c1-2-26-19(10-13-11-23-18-9-4-3-6-14(13)18)24-25-20(26)27-12-15-16(21)7-5-8-17(15)22/h3-9,11,23H,2,10,12H2,1H3.
What are the key properties of 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 417.37 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 57475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).