4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid

C14H23N3O2 — CID 114691375

IUPAC4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCCCn1nncc1C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C14H23N3O2/c1-4-7-17-12(9-15-16-17)11-8-14(2,3)6-5-10(11)13(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyTZOAWPCNOSPZOA-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.68
Rot. Bonds4

About 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid

4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 114691375) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID114691375
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCCCn1nncc1C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C14H23N3O2/c1-4-7-17-12(9-15-16-17)11-8-14(2,3)6-5-10(11)13(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyTZOAWPCNOSPZOA-UHFFFAOYSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid (CID 114691375) is 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid is CCCn1nncc1C1CC(C)(C)CCC1C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is TZOAWPCNOSPZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-7-17-12(9-15-16-17)11-8-14(2,3)6-5-10(11)13(18)19/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid?
4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-propyltriazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114691375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).