tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H19N3O2S — CID 84603812

IUPACtert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1-n1cnnc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C15H19N3O2S/c1-11-7-5-6-8-12(11)18-10-16-17-14(18)21-9-13(19)20-15(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyPNINRMQWAGBVGZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 84603812) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID84603812
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Nametert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1-n1cnnc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C15H19N3O2S/c1-11-7-5-6-8-12(11)18-10-16-17-14(18)21-9-13(19)20-15(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyPNINRMQWAGBVGZ-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7262982
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41425115
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257652
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 84603812) is tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccccc1-n1cnnc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PNINRMQWAGBVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-7-5-6-8-12(11)18-10-16-17-14(18)21-9-13(19)20-15(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 305.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 84603812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).