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

C22H18N4S — CID 5061070

IUPAC3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCn1c(SCc2cccc3ccccc23)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H18N4S/c1-26-21(19-13-23-20-12-5-4-11-18(19)20)24-25-22(26)27-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-13,23H,14H2,1H3
InChIKeyZNEDGQSEFDNCTD-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.41
Rot. Bonds4

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

3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 5061070) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID5061070
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCn1c(SCc2cccc3ccccc23)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H18N4S/c1-26-21(19-13-23-20-12-5-4-11-18(19)20)24-25-22(26)27-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-13,23H,14H2,1H3
InChIKeyZNEDGQSEFDNCTD-UHFFFAOYSA-N
XLogP5.41
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (CID 5061070) is 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is Cn1c(SCc2cccc3ccccc23)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is ZNEDGQSEFDNCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S/c1-26-21(19-13-23-20-12-5-4-11-18(19)20)24-25-22(26)27-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-13,23H,14H2,1H3.
What are the key properties of 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 370.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 5061070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).