4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole

C21H19N3O2S — CID 1169830

IUPAC4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(COc3cccc4ccccc34)nnc2SC)cc1
InChIInChI=1S/C21H19N3O2S/c1-25-17-12-10-16(11-13-17)24-20(22-23-21(24)27-2)14-26-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,14H2,1-2H3
InChIKeyXPCZTANRKGBXNT-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.73
Rot. Bonds6

About 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole

4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole (PubChem CID 1169830) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
PubChem CID1169830
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(COc3cccc4ccccc34)nnc2SC)cc1
InChIInChI=1S/C21H19N3O2S/c1-25-17-12-10-16(11-13-17)24-20(22-23-21(24)27-2)14-26-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,14H2,1-2H3
InChIKeyXPCZTANRKGBXNT-UHFFFAOYSA-N
XLogP4.73
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole (CID 1169830) is 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole is COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole?
The InChIKey is XPCZTANRKGBXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-25-17-12-10-16(11-13-17)24-20(22-23-21(24)27-2)14-26-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,14H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole?
4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole has a molecular weight of 377.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole is sourced from PubChem (CID 1169830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).