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

C15H25N3O2 — CID 62723044

IUPAC1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)c1nc(CC2(C(=O)O)CCCCCC2)n(C)n1
InChIInChI=1S/C15H25N3O2/c1-11(2)13-16-12(18(3)17-13)10-15(14(19)20)8-6-4-5-7-9-15/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyLAEGMCZTMTUOLV-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.91
Rot. Bonds4

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

1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 62723044) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID62723044
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)c1nc(CC2(C(=O)O)CCCCCC2)n(C)n1
InChIInChI=1S/C15H25N3O2/c1-11(2)13-16-12(18(3)17-13)10-15(14(19)20)8-6-4-5-7-9-15/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyLAEGMCZTMTUOLV-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (CID 62723044) is 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is CC(C)c1nc(CC2(C(=O)O)CCCCCC2)n(C)n1.
What is the InChIKey of 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is LAEGMCZTMTUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)13-16-12(18(3)17-13)10-15(14(19)20)8-6-4-5-7-9-15/h11H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62723044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).