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

C20H20N4S2 — CID 2822112

IUPAC3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1SCc1nnc(SCc2ccccc2)n1C
InChIInChI=1S/C20H20N4S2/c1-14-19(16-10-6-7-11-17(16)21-14)25-13-18-22-23-20(24(18)2)26-12-15-8-4-3-5-9-15/h3-11,21H,12-13H2,1-2H3
InChIKeyNLOKNXZBJAZFPY-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.19
Rot. Bonds6

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

3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole (PubChem CID 2822112) has the molecular formula C20H20N4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole
PubChem CID2822112
Molecular FormulaC20H20N4S2
Molecular Weight380.54 g/mol
Exact Mass380.11
IUPAC Name3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1SCc1nnc(SCc2ccccc2)n1C
InChIInChI=1S/C20H20N4S2/c1-14-19(16-10-6-7-11-17(16)21-14)25-13-18-22-23-20(24(18)2)26-12-15-8-4-3-5-9-15/h3-11,21H,12-13H2,1-2H3
InChIKeyNLOKNXZBJAZFPY-UHFFFAOYSA-N
XLogP5.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole (CID 2822112) is 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccccc2)n1C.
What is the InChIKey of 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole?
The InChIKey is NLOKNXZBJAZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S2/c1-14-19(16-10-6-7-11-17(16)21-14)25-13-18-22-23-20(24(18)2)26-12-15-8-4-3-5-9-15/h3-11,21H,12-13H2,1-2H3.
What are the key properties of 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole?
3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole has a molecular weight of 380.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-methyl-1H-indole is sourced from PubChem (CID 2822112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).