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

C18H27N3OS — CID 3168570

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole
SMILESCOCCCn1c(C)nnc1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N3OS/c1-14-19-20-17(21(14)11-6-12-22-5)23-13-15-7-9-16(10-8-15)18(2,3)4/h7-10H,6,11-13H2,1-5H3
InChIKeyGRZNRYXBEWAHSM-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.21
Rot. Bonds7

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

3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole (PubChem CID 3168570) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole
PubChem CID3168570
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole
SMILESCOCCCn1c(C)nnc1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N3OS/c1-14-19-20-17(21(14)11-6-12-22-5)23-13-15-7-9-16(10-8-15)18(2,3)4/h7-10H,6,11-13H2,1-5H3
InChIKeyGRZNRYXBEWAHSM-UHFFFAOYSA-N
XLogP4.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.21
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

3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
CID 121304500
CID 121304500
methyl {[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 6469441
US10239870, Example 65
CID 121304571
US10239870, Example 66
CID 121304615
US10239870, Example 62
CID 132153497
(5-Benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid isopropyl ester
CID 647345
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-morpholine
CID 900766
3-(benzylsulfanyl)-4-ethyl-5-methyl-4H-1,2,4-triazole
CID 672558
US10239870, Example 83
CID 121304745
US10239870, Example 80
CID 132153502
3-(4-Tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2743184

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole (CID 3168570) is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole is COCCCn1c(C)nnc1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole?
The InChIKey is GRZNRYXBEWAHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-14-19-20-17(21(14)11-6-12-22-5)23-13-15-7-9-16(10-8-15)18(2,3)4/h7-10H,6,11-13H2,1-5H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole?
3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole has a molecular weight of 333.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 3168570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).