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

C22H27N3OS — CID 17306698

IUPAC4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(C(C)Oc3ccc(C(C)C)cc3)n2C)c1
InChIInChI=1S/C22H27N3OS/c1-15(2)19-9-11-20(12-10-19)26-17(4)21-23-24-22(25(21)5)27-14-18-8-6-7-16(3)13-18/h6-13,15,17H,14H2,1-5H3
InChIKeyXDKOOTWLMQNHAE-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.68
Rot. Bonds7

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

4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 17306698) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
PubChem CID17306698
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(C(C)Oc3ccc(C(C)C)cc3)n2C)c1
InChIInChI=1S/C22H27N3OS/c1-15(2)19-9-11-20(12-10-19)26-17(4)21-23-24-22(25(21)5)27-14-18-8-6-7-16(3)13-18/h6-13,15,17H,14H2,1-5H3
InChIKeyXDKOOTWLMQNHAE-UHFFFAOYSA-N
XLogP5.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19637146
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
3-[1-(4-ethylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 4579896
3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640297
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465346
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
3-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17266587
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17270194
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19635077

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (CID 17306698) is 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is Cc1cccc(CSc2nnc(C(C)Oc3ccc(C(C)C)cc3)n2C)c1.
What is the InChIKey of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is XDKOOTWLMQNHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-15(2)19-9-11-20(12-10-19)26-17(4)21-23-24-22(25(21)5)27-14-18-8-6-7-16(3)13-18/h6-13,15,17H,14H2,1-5H3.
What are the key properties of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 381.55 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 17306698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).