1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

C18H22N4O3 — CID 138028346

IUPAC1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C)(C)C1(C(=O)O)C(=O)Nc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H22N4O3/c1-16(2)17(3,4)18(16,15(24)25)14(23)19-13-11-22(21-20-13)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,23)(H,24,25)
InChIKeyRKOAAEQJSCSFFI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid (PubChem CID 138028346) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
PubChem CID138028346
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C)(C)C1(C(=O)O)C(=O)Nc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H22N4O3/c1-16(2)17(3,4)18(16,15(24)25)14(23)19-13-11-22(21-20-13)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,23)(H,24,25)
InChIKeyRKOAAEQJSCSFFI-UHFFFAOYSA-N
XLogP2.40
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid (CID 138028346) is 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid is CC1(C)C(C)(C)C1(C(=O)O)C(=O)Nc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The InChIKey is RKOAAEQJSCSFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-16(2)17(3,4)18(16,15(24)25)14(23)19-13-11-22(21-20-13)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,23)(H,24,25).
What are the key properties of 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 138028346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).