5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid

C12H14N4O2S — CID 62053900

IUPAC5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nc(Cn2nnc(C(=O)O)c2C2CC2)cs1
InChIInChI=1S/C12H14N4O2S/c1-2-9-13-8(6-19-9)5-16-11(7-3-4-7)10(12(17)18)14-15-16/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyPFEULAUHVOYZQG-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.92
Rot. Bonds5

About 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62053900) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62053900
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nc(Cn2nnc(C(=O)O)c2C2CC2)cs1
InChIInChI=1S/C12H14N4O2S/c1-2-9-13-8(6-19-9)5-16-11(7-3-4-7)10(12(17)18)14-15-16/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyPFEULAUHVOYZQG-UHFFFAOYSA-N
XLogP1.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62053900) is 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is CCc1nc(Cn2nnc(C(=O)O)c2C2CC2)cs1.
What is the InChIKey of 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is PFEULAUHVOYZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-9-13-8(6-19-9)5-16-11(7-3-4-7)10(12(17)18)14-15-16/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62053900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).