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

C12H19N3O2 — CID 55108774

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCn1cnnc1CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19N3O2/c1-15-9-13-14-10(15)8-12(11(16)17)6-4-2-3-5-7-12/h9H,2-8H2,1H3,(H,16,17)
InChIKeyPVDIPIMUTCZHAU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds3

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

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 55108774) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID55108774
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCn1cnnc1CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19N3O2/c1-15-9-13-14-10(15)8-12(11(16)17)6-4-2-3-5-7-12/h9H,2-8H2,1H3,(H,16,17)
InChIKeyPVDIPIMUTCZHAU-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (CID 55108774) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is Cn1cnnc1CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is PVDIPIMUTCZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-15-9-13-14-10(15)8-12(11(16)17)6-4-2-3-5-7-12/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 55108774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).