2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid

C14H15N3O2 — CID 64835012

IUPAC2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nncn1-c1ccccc1
InChIInChI=1S/C14H15N3O2/c1-14(2)10(11(14)13(18)19)12-16-15-8-17(12)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,18,19)
InChIKeyAXZIJMATFNBEII-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.09
Rot. Bonds3

About 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 64835012) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
PubChem CID64835012
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nncn1-c1ccccc1
InChIInChI=1S/C14H15N3O2/c1-14(2)10(11(14)13(18)19)12-16-15-8-17(12)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,18,19)
InChIKeyAXZIJMATFNBEII-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid (CID 64835012) is 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nncn1-c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is AXZIJMATFNBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(2)10(11(14)13(18)19)12-16-15-8-17(12)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-phenyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).