1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid

C15H19N3O2S — CID 43330707

IUPAC1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(SCCn2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)11-4-6-12(7-5-11)21-9-8-18-10-13(14(19)20)16-17-18/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyNHXMVKPIBVYMGU-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.07
Rot. Bonds5

About 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 43330707) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID43330707
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(SCCn2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)11-4-6-12(7-5-11)21-9-8-18-10-13(14(19)20)16-17-18/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyNHXMVKPIBVYMGU-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 63238073
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43445808
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 60877306
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 106920719
1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318735

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 43330707) is 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid is CC(C)(C)c1ccc(SCCn2cc(C(=O)O)nn2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is NHXMVKPIBVYMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,3)11-4-6-12(7-5-11)21-9-8-18-10-13(14(19)20)16-17-18/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43330707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).