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

C13H20N4O3 — CID 61069477

IUPAC2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCn1cnnc1CNC(=O)CC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H20N4O3/c1-17-9-15-16-10(17)8-14-11(18)6-13(7-12(19)20)4-2-3-5-13/h9H,2-8H2,1H3,(H,14,18)(H,19,20)
InChIKeyRZHKEXNONKLQAH-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.86
Rot. Bonds6

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

2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 61069477) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID61069477
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCn1cnnc1CNC(=O)CC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H20N4O3/c1-17-9-15-16-10(17)8-14-11(18)6-13(7-12(19)20)4-2-3-5-13/h9H,2-8H2,1H3,(H,14,18)(H,19,20)
InChIKeyRZHKEXNONKLQAH-UHFFFAOYSA-N
XLogP0.86
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid (CID 61069477) is 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid is Cn1cnnc1CNC(=O)CC1(CC(=O)O)CCCC1.
What is the InChIKey of 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is RZHKEXNONKLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17-9-15-16-10(17)8-14-11(18)6-13(7-12(19)20)4-2-3-5-13/h9H,2-8H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 61069477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).