2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid

C13H20N4O3 — CID 60978216

IUPAC2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2ncn[nH]2)CCCCC1
InChIInChI=1S/C13H20N4O3/c18-11(14-8-10-15-9-16-17-10)6-13(7-12(19)20)4-2-1-3-5-13/h9H,1-8H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyDFUWMSDILVVNMN-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.24
Rot. Bonds6

About 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid (PubChem CID 60978216) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid
PubChem CID60978216
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2ncn[nH]2)CCCCC1
InChIInChI=1S/C13H20N4O3/c18-11(14-8-10-15-9-16-17-10)6-13(7-12(19)20)4-2-1-3-5-13/h9H,1-8H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyDFUWMSDILVVNMN-UHFFFAOYSA-N
XLogP1.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid (CID 60978216) is 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)NCc2ncn[nH]2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid?
The InChIKey is DFUWMSDILVVNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-11(14-8-10-15-9-16-17-10)6-13(7-12(19)20)4-2-1-3-5-13/h9H,1-8H2,(H,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 60978216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).