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

C12H15N3OS — CID 2128635

IUPAC4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(OCCSc2nncn2C)c1
InChIInChI=1S/C12H15N3OS/c1-10-4-3-5-11(8-10)16-6-7-17-12-14-13-9-15(12)2/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNWAXWVSYMJWMKW-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.29
Rot. Bonds5

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

4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 2128635) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID2128635
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(OCCSc2nncn2C)c1
InChIInChI=1S/C12H15N3OS/c1-10-4-3-5-11(8-10)16-6-7-17-12-14-13-9-15(12)2/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNWAXWVSYMJWMKW-UHFFFAOYSA-N
XLogP2.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.29
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

5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
3-{[2-(4-chlorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazole
CID 1815834
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
6-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 621309
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 720487
3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
N-[(E)-(4-methoxyphenyl)methylidene]-3-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 6869610
N-[(E)-(4-methoxyphenyl)methylidene]-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 6882260
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 1932147
3-(3-Methoxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273655

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 2128635) is 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is Cc1cccc(OCCSc2nncn2C)c1.
What is the InChIKey of 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is NWAXWVSYMJWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-10-4-3-5-11(8-10)16-6-7-17-12-14-13-9-15(12)2/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2128635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).