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

C15H25N3O2 — CID 61375891

IUPAC1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCCn1c(C)nnc1CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-3-10-18-12(2)16-17-13(18)11-15(14(19)20)8-6-4-5-7-9-15/h3-11H2,1-2H3,(H,19,20)
InChIKeyFSJWYRBYMOPMNK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.96
Rot. Bonds5

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

1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 61375891) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID61375891
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCCn1c(C)nnc1CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-3-10-18-12(2)16-17-13(18)11-15(14(19)20)8-6-4-5-7-9-15/h3-11H2,1-2H3,(H,19,20)
InChIKeyFSJWYRBYMOPMNK-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid (CID 61375891) is 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is CCCn1c(C)nnc1CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is FSJWYRBYMOPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-3-10-18-12(2)16-17-13(18)11-15(14(19)20)8-6-4-5-7-9-15/h3-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61375891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).