3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole

C18H19N3OS — CID 2951933

IUPAC3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccccc1OCCSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14-8-6-7-11-17(14)22-12-13-23-18-20-19-15(2)21(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3
InChIKeyKROKZALZFQYMTH-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.06
Rot. Bonds6

About 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole

3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 2951933) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID2951933
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccccc1OCCSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14-8-6-7-11-17(14)22-12-13-23-18-20-19-15(2)21(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3
InChIKeyKROKZALZFQYMTH-UHFFFAOYSA-N
XLogP4.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
Asn02563583
CID 3167869
3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
2-[[4-(3-Methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid
CID 645060
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole (CID 2951933) is 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole is Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1.
What is the InChIKey of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is KROKZALZFQYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14-8-6-7-11-17(14)22-12-13-23-18-20-19-15(2)21(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 325.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).