2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid

C13H16N4O2S — CID 132984757

IUPAC2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1csc(/C=C/c2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C13H16N4O2S/c1-13(2,3)10-8-20-11(14-10)5-4-9-6-17(16-15-9)7-12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)/b5-4+
InChIKeyPFJHNIAQUQRDRG-SNAWJCMRSA-N
MW292.36 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid

2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid (PubChem CID 132984757) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid
PubChem CID132984757
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)c1csc(/C=C/c2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C13H16N4O2S/c1-13(2,3)10-8-20-11(14-10)5-4-9-6-17(16-15-9)7-12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)/b5-4+
InChIKeyPFJHNIAQUQRDRG-SNAWJCMRSA-N
XLogP2.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid (CID 132984757) is 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid is CC(C)(C)c1csc(/C=C/c2cn(CC(=O)O)nn2)n1.
What is the InChIKey of 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid?
The InChIKey is PFJHNIAQUQRDRG-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-13(2,3)10-8-20-11(14-10)5-4-9-6-17(16-15-9)7-12(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid?
2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 132984757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).