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

C18H16N4S — CID 2972613

IUPAC3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole
SMILESCn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N4S/c1-22-17(15-11-19-16-10-6-5-9-14(15)16)20-21-18(22)23-12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3
InChIKeyWXVIIRPVCSPCFQ-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.26
Rot. Bonds4

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

3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole (PubChem CID 2972613) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole.

Molecular Properties

Compound Name3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole
PubChem CID2972613
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole
SMILESCn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N4S/c1-22-17(15-11-19-16-10-6-5-9-14(15)16)20-21-18(22)23-12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3
InChIKeyWXVIIRPVCSPCFQ-UHFFFAOYSA-N
XLogP4.26
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole?
The IUPAC name of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole (CID 2972613) is 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole.
What is the SMILES notation for 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole?
The canonical SMILES for 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole is Cn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole?
The InChIKey is WXVIIRPVCSPCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-22-17(15-11-19-16-10-6-5-9-14(15)16)20-21-18(22)23-12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3.
What are the key properties of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole?
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole has a molecular weight of 320.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1H-indole is sourced from PubChem (CID 2972613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).