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

C21H25N3OS — CID 17384132

IUPAC3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(SCc3ccccc3C)n2C)cc1
InChIInChI=1S/C21H25N3OS/c1-4-5-14-25-19-12-10-17(11-13-19)20-22-23-21(24(20)3)26-15-18-9-7-6-8-16(18)2/h6-13H,4-5,14-15H2,1-3H3
InChIKeyUUVWJBQMQUGVNW-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.26
Rot. Bonds8

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

3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17384132) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17384132
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(SCc3ccccc3C)n2C)cc1
InChIInChI=1S/C21H25N3OS/c1-4-5-14-25-19-12-10-17(11-13-19)20-22-23-21(24(20)3)26-15-18-9-7-6-8-16(18)2/h6-13H,4-5,14-15H2,1-3H3
InChIKeyUUVWJBQMQUGVNW-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
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

4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19732559
4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7813012
3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19721463
3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632697
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 17384132) is 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCCCOc1ccc(-c2nnc(SCc3ccccc3C)n2C)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is UUVWJBQMQUGVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-4-5-14-25-19-12-10-17(11-13-19)20-22-23-21(24(20)3)26-15-18-9-7-6-8-16(18)2/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 367.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17384132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).