3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

C13H17N3OS — CID 86815189

IUPAC3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCOCSc1nnc(C)n1-c1ccccc1C
InChIInChI=1S/C13H17N3OS/c1-4-17-9-18-13-15-14-11(3)16(13)12-8-6-5-7-10(12)2/h5-8H,4,9H2,1-3H3
InChIKeyMKVWMTBBUOKTLP-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.97
Rot. Bonds5

About 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 86815189) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID86815189
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCOCSc1nnc(C)n1-c1ccccc1C
InChIInChI=1S/C13H17N3OS/c1-4-17-9-18-13-15-14-11(3)16(13)12-8-6-5-7-10(12)2/h5-8H,4,9H2,1-3H3
InChIKeyMKVWMTBBUOKTLP-UHFFFAOYSA-N
XLogP2.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 86815189) is 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is CCOCSc1nnc(C)n1-c1ccccc1C.
What is the InChIKey of 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is MKVWMTBBUOKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-17-9-18-13-15-14-11(3)16(13)12-8-6-5-7-10(12)2/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 86815189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).