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

C9H13N3O2 — CID 62696048

IUPAC2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)n1cnnc1C1CC1C(=O)O
InChIInChI=1S/C9H13N3O2/c1-5(2)12-4-10-11-8(12)6-3-7(6)9(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyCUZHFAVMIFUAEC-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.05
Rot. Bonds3

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

2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 62696048) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
PubChem CID62696048
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)n1cnnc1C1CC1C(=O)O
InChIInChI=1S/C9H13N3O2/c1-5(2)12-4-10-11-8(12)6-3-7(6)9(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyCUZHFAVMIFUAEC-UHFFFAOYSA-N
XLogP1.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid (CID 62696048) is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid is CC(C)n1cnnc1C1CC1C(=O)O.
What is the InChIKey of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is CUZHFAVMIFUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-5(2)12-4-10-11-8(12)6-3-7(6)9(13)14/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62696048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).