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

C13H21N3O2 — CID 61376872

IUPAC2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
SMILESCCn1c(C)nnc1CC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H21N3O2/c1-3-16-10(2)14-15-11(16)8-13(9-12(17)18)6-4-5-7-13/h3-9H2,1-2H3,(H,17,18)
InChIKeyLFIIRHAJVDHKKR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds5

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

2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid (PubChem CID 61376872) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
PubChem CID61376872
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
SMILESCCn1c(C)nnc1CC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H21N3O2/c1-3-16-10(2)14-15-11(16)8-13(9-12(17)18)6-4-5-7-13/h3-9H2,1-2H3,(H,17,18)
InChIKeyLFIIRHAJVDHKKR-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108042
2-[1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 55108085
2-[1-[(2,5-Dimethyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108184
2-[1-[(4-Propyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108277
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 55108623
2-[1-[(4-Cyclopropyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108676
2-[1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 55108725
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid
CID 55125890
2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid
CID 55125937
3,3-Dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
CID 55156534
4-(5-Tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
CID 55156730
3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
CID 55156732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid (CID 61376872) is 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid is CCn1c(C)nnc1CC1(CC(=O)O)CCCC1.
What is the InChIKey of 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid?
The InChIKey is LFIIRHAJVDHKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-16-10(2)14-15-11(16)8-13(9-12(17)18)6-4-5-7-13/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid?
2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid is sourced from PubChem (CID 61376872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).