3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole

C20H18ClFN4OS — CID 3651032

IUPAC3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCOCCn1c(SCc2c(F)cccc2Cl)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H18ClFN4OS/c1-27-10-9-26-19(14-11-23-18-8-3-2-5-13(14)18)24-25-20(26)28-12-15-16(21)6-4-7-17(15)22/h2-8,11,23H,9-10,12H2,1H3
InChIKeyUGDXMUXFLXPGNZ-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.16
Rot. Bonds7

About 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole

3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 3651032) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID3651032
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC Name3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCOCCn1c(SCc2c(F)cccc2Cl)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H18ClFN4OS/c1-27-10-9-26-19(14-11-23-18-8-3-2-5-13(14)18)24-25-20(26)28-12-15-16(21)6-4-7-17(15)22/h2-8,11,23H,9-10,12H2,1H3
InChIKeyUGDXMUXFLXPGNZ-UHFFFAOYSA-N
XLogP5.16
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole (CID 3651032) is 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole is COCCn1c(SCc2c(F)cccc2Cl)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is UGDXMUXFLXPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c1-27-10-9-26-19(14-11-23-18-8-3-2-5-13(14)18)24-25-20(26)28-12-15-16(21)6-4-7-17(15)22/h2-8,11,23H,9-10,12H2,1H3.
What are the key properties of 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 416.91 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 3651032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).