2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate

C15H18ClN3O3S — CID 22723907

IUPAC2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCn1c(Sc2ccc(C(=O)OCC(C)(C)C)c(Cl)c2)n[nH]c1=O
InChIInChI=1S/C15H18ClN3O3S/c1-15(2,3)8-22-12(20)10-6-5-9(7-11(10)16)23-14-18-17-13(21)19(14)4/h5-7H,8H2,1-4H3,(H,17,21)
InChIKeyQDOGLOFLLMJVAR-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.12
Rot. Bonds4

About 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate

2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 22723907) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID22723907
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCn1c(Sc2ccc(C(=O)OCC(C)(C)C)c(Cl)c2)n[nH]c1=O
InChIInChI=1S/C15H18ClN3O3S/c1-15(2,3)8-22-12(20)10-6-5-9(7-11(10)16)23-14-18-17-13(21)19(14)4/h5-7H,8H2,1-4H3,(H,17,21)
InChIKeyQDOGLOFLLMJVAR-UHFFFAOYSA-N
XLogP3.12
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 22723907) is 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is Cn1c(Sc2ccc(C(=O)OCC(C)(C)C)c(Cl)c2)n[nH]c1=O.
What is the InChIKey of 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is QDOGLOFLLMJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-15(2,3)8-22-12(20)10-6-5-9(7-11(10)16)23-14-18-17-13(21)19(14)4/h5-7H,8H2,1-4H3,(H,17,21).
What are the key properties of 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 355.85 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 22723907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).