2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid

C13H21N3O2 — CID 81009190

IUPAC2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1ncnc1CC1CCCCC1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-9(2)16-12(14-8-15-16)7-10-5-3-4-6-11(10)13(17)18/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyMENBIVUJQZZZCN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid

2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 81009190) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID81009190
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1ncnc1CC1CCCCC1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-9(2)16-12(14-8-15-16)7-10-5-3-4-6-11(10)13(17)18/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyMENBIVUJQZZZCN-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 81009190) is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid is CC(C)n1ncnc1CC1CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MENBIVUJQZZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)16-12(14-8-15-16)7-10-5-3-4-6-11(10)13(17)18/h8-11H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81009190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).