1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid

C14H23N3O2 — CID 55111185

IUPAC1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCc1nc(CC2(C(=O)O)CCCCCC2)n(C)n1
InChIInChI=1S/C14H23N3O2/c1-3-11-15-12(17(2)16-11)10-14(13(18)19)8-6-4-5-7-9-14/h3-10H2,1-2H3,(H,18,19)
InChIKeyGPKIDWQAVDCGMF-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.35
Rot. Bonds4

About 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid

1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 55111185) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID55111185
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCc1nc(CC2(C(=O)O)CCCCCC2)n(C)n1
InChIInChI=1S/C14H23N3O2/c1-3-11-15-12(17(2)16-11)10-14(13(18)19)8-6-4-5-7-9-14/h3-10H2,1-2H3,(H,18,19)
InChIKeyGPKIDWQAVDCGMF-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (CID 55111185) is 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is CCc1nc(CC2(C(=O)O)CCCCCC2)n(C)n1.
What is the InChIKey of 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is GPKIDWQAVDCGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-11-15-12(17(2)16-11)10-14(13(18)19)8-6-4-5-7-9-14/h3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 55111185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).