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

C12H18N4O3 — CID 54885923

IUPAC1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCc1ncn[nH]1
InChIInChI=1S/C12H18N4O3/c17-10(13-7-9-14-8-15-16-9)6-12(11(18)19)4-2-1-3-5-12/h8H,1-7H2,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyOBLAFZFTPLCMBE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.85
Rot. Bonds5

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

1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 54885923) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
PubChem CID54885923
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCc1ncn[nH]1
InChIInChI=1S/C12H18N4O3/c17-10(13-7-9-14-8-15-16-9)6-12(11(18)19)4-2-1-3-5-12/h8H,1-7H2,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyOBLAFZFTPLCMBE-UHFFFAOYSA-N
XLogP0.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid (CID 54885923) is 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCc1ncn[nH]1.
What is the InChIKey of 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is OBLAFZFTPLCMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-10(13-7-9-14-8-15-16-9)6-12(11(18)19)4-2-1-3-5-12/h8H,1-7H2,(H,13,17)(H,18,19)(H,14,15,16).
What are the key properties of 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54885923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).