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

C20H19ClN4S2 — CID 2822113

IUPAC3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1SCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C20H19ClN4S2/c1-13-19(16-5-3-4-6-17(16)22-13)26-12-18-23-24-20(25(18)2)27-11-14-7-9-15(21)10-8-14/h3-10,22H,11-12H2,1-2H3
InChIKeyVCRGBXUBYNLNRI-UHFFFAOYSA-N
MW414.99 g/mol
LogP5.84
Rot. Bonds6

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

3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole (PubChem CID 2822113) has the molecular formula C20H19ClN4S2 and a molecular weight of 414.99 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole
PubChem CID2822113
Molecular FormulaC20H19ClN4S2
Molecular Weight414.99 g/mol
Exact Mass414.07
IUPAC Name3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1SCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C20H19ClN4S2/c1-13-19(16-5-3-4-6-17(16)22-13)26-12-18-23-24-20(25(18)2)27-11-14-7-9-15(21)10-8-14/h3-10,22H,11-12H2,1-2H3
InChIKeyVCRGBXUBYNLNRI-UHFFFAOYSA-N
XLogP5.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.99
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole (CID 2822113) is 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccc(Cl)cc2)n1C.
What is the InChIKey of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole?
The InChIKey is VCRGBXUBYNLNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4S2/c1-13-19(16-5-3-4-6-17(16)22-13)26-12-18-23-24-20(25(18)2)27-11-14-7-9-15(21)10-8-14/h3-10,22H,11-12H2,1-2H3.
What are the key properties of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole?
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole has a molecular weight of 414.99 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methylsulfanyl]-2-methyl-1H-indole is sourced from PubChem (CID 2822113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).