benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H31N3O3S — CID 3169028

IUPACbenzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)21-13-11-20(12-14-21)23-26-27-24(28(23)15-8-16-30-4)32-18-22(29)31-17-19-9-6-5-7-10-19/h5-7,9-14H,8,15-18H2,1-4H3
InChIKeyCUWGMCKPQJSMFZ-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.11
Rot. Bonds10

About benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3169028) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3169028
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Namebenzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)21-13-11-20(12-14-21)23-26-27-24(28(23)15-8-16-30-4)32-18-22(29)31-17-19-9-6-5-7-10-19/h5-7,9-14H,8,15-18H2,1-4H3
InChIKeyCUWGMCKPQJSMFZ-UHFFFAOYSA-N
XLogP5.11
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2578150
benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7566640
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate
CID 42795506
benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1373261
4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16502336
4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 3757954
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3169028) is benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COCCCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CUWGMCKPQJSMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,3)21-13-11-20(12-14-21)23-26-27-24(28(23)15-8-16-30-4)32-18-22(29)31-17-19-9-6-5-7-10-19/h5-7,9-14H,8,15-18H2,1-4H3.
What are the key properties of benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 453.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3169028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).