3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C24H31N3OS — CID 2743184

IUPAC3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOCCCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31N3OS/c1-18-7-9-19(10-8-18)17-29-23-26-25-22(27(23)15-6-16-28-5)20-11-13-21(14-12-20)24(2,3)4/h7-14H,6,15-17H2,1-5H3
InChIKeyAYUUWKUBKGRZCN-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.88
Rot. Bonds8

About 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2743184) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2743184
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOCCCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31N3OS/c1-18-7-9-19(10-8-18)17-29-23-26-25-22(27(23)15-6-16-28-5)20-11-13-21(14-12-20)24(2,3)4/h7-14H,6,15-17H2,1-5H3
InChIKeyAYUUWKUBKGRZCN-UHFFFAOYSA-N
XLogP5.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 2743184) is 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is COCCCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is AYUUWKUBKGRZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-18-7-9-19(10-8-18)17-29-23-26-25-22(27(23)15-6-16-28-5)20-11-13-21(14-12-20)24(2,3)4/h7-14H,6,15-17H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 409.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2743184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).