2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H19N3O2S — CID 29075368

IUPAC2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nnc2C(C)C)c(C)c1
InChIInChI=1S/C15H19N3O2S/c1-9(2)14-16-17-15(21-8-13(19)20)18(14)12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H,19,20)
InChIKeyDQEZSHSJOSZXSJ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.18
Rot. Bonds5

About 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075368) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075368
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nnc2C(C)C)c(C)c1
InChIInChI=1S/C15H19N3O2S/c1-9(2)14-16-17-15(21-8-13(19)20)18(14)12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H,19,20)
InChIKeyDQEZSHSJOSZXSJ-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107607153
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
2-[[4-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555898
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
2-[[4-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779885
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 137137660
2-[[5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62902508
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4028162

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075368) is 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(SCC(=O)O)nnc2C(C)C)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DQEZSHSJOSZXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9(2)14-16-17-15(21-8-13(19)20)18(14)12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H,19,20).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).