2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid

C8H11N3O2 — CID 64836719

IUPAC2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1ncn[nH]1
InChIInChI=1S/C8H11N3O2/c1-8(2)4(5(8)7(12)13)6-9-3-10-11-6/h3-5H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyGCPIPRCRZXAEJO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.63
Rot. Bonds2

About 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 64836719) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID64836719
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1ncn[nH]1
InChIInChI=1S/C8H11N3O2/c1-8(2)4(5(8)7(12)13)6-9-3-10-11-6/h3-5H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyGCPIPRCRZXAEJO-UHFFFAOYSA-N
XLogP0.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid (CID 64836719) is 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is GCPIPRCRZXAEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-8(2)4(5(8)7(12)13)6-9-3-10-11-6/h3-5H,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).