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

C13H21N3O2 — CID 61376670

IUPAC1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1nnc(CC2(C(=O)O)CCCC2)n1C(C)C
InChIInChI=1S/C13H21N3O2/c1-9(2)16-10(3)14-15-11(16)8-13(12(17)18)6-4-5-7-13/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyCZFTXDAXIMCRTB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.35
Rot. Bonds4

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

1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 61376670) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID61376670
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1nnc(CC2(C(=O)O)CCCC2)n1C(C)C
InChIInChI=1S/C13H21N3O2/c1-9(2)16-10(3)14-15-11(16)8-13(12(17)18)6-4-5-7-13/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyCZFTXDAXIMCRTB-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
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-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 61376670) is 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid is Cc1nnc(CC2(C(=O)O)CCCC2)n1C(C)C.
What is the InChIKey of 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is CZFTXDAXIMCRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)16-10(3)14-15-11(16)8-13(12(17)18)6-4-5-7-13/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
1-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 251.33 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-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 61376670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).