4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C21H25N3OS — CID 19632148

IUPAC4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1ccc(OCc2nnc(SCc3cccc(C)c3)n2CC)cc1
InChIInChI=1S/C21H25N3OS/c1-4-17-9-11-19(12-10-17)25-14-20-22-23-21(24(20)5-2)26-15-18-8-6-7-16(3)13-18/h6-13H,4-5,14-15H2,1-3H3
InChIKeyFZTBYPYWLMRYJH-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.04
Rot. Bonds8

About 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19632148) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19632148
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1ccc(OCc2nnc(SCc3cccc(C)c3)n2CC)cc1
InChIInChI=1S/C21H25N3OS/c1-4-17-9-11-19(12-10-17)25-14-20-22-23-21(24(20)5-2)26-15-18-8-6-7-16(3)13-18/h6-13H,4-5,14-15H2,1-3H3
InChIKeyFZTBYPYWLMRYJH-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634551
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazole
CID 19633387
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634245
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671
4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21165434
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 19632148) is 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCc1ccc(OCc2nnc(SCc3cccc(C)c3)n2CC)cc1.
What is the InChIKey of 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is FZTBYPYWLMRYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-4-17-9-11-19(12-10-17)25-14-20-22-23-21(24(20)5-2)26-15-18-8-6-7-16(3)13-18/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 367.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19632148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).