1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid

C12H17N3O4S — CID 107775827

IUPAC1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CC1(CSCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H17N3O4S/c1-19-10(16)6-12(2-3-12)8-20-5-4-15-7-9(11(17)18)13-14-15/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyBQJOVEISYUDMHB-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.05
Rot. Bonds8

About 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid

1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid (PubChem CID 107775827) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid
PubChem CID107775827
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CC1(CSCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H17N3O4S/c1-19-10(16)6-12(2-3-12)8-20-5-4-15-7-9(11(17)18)13-14-15/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyBQJOVEISYUDMHB-UHFFFAOYSA-N
XLogP1.05
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid (CID 107775827) is 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid is COC(=O)CC1(CSCCn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid?
The InChIKey is BQJOVEISYUDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-10(16)6-12(2-3-12)8-20-5-4-15-7-9(11(17)18)13-14-15/h7H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid?
1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107775827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).