2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid

C10H15N3O3 — CID 107410276

IUPAC2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
SMILESO=C(O)C(C1CCCCC1)n1cn[nH]c1=O
InChIInChI=1S/C10H15N3O3/c14-9(15)8(7-4-2-1-3-5-7)13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15)
InChIKeyMVPYUAHAADHXKX-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.78
Rot. Bonds3

About 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid

2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid (PubChem CID 107410276) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
PubChem CID107410276
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
SMILESO=C(O)C(C1CCCCC1)n1cn[nH]c1=O
InChIInChI=1S/C10H15N3O3/c14-9(15)8(7-4-2-1-3-5-7)13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15)
InChIKeyMVPYUAHAADHXKX-UHFFFAOYSA-N
XLogP0.78
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate
CID 19966863
4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410229
2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410258
4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410266
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentane-1-carboxylic acid
CID 107410282
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410283
1-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid
CID 107410284
4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410285
3-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410286
4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410287
3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410303

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid (CID 107410276) is 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid is O=C(O)C(C1CCCCC1)n1cn[nH]c1=O.
What is the InChIKey of 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
The InChIKey is MVPYUAHAADHXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c14-9(15)8(7-4-2-1-3-5-7)13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15).
What are the key properties of 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid has a molecular weight of 225.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid is sourced from PubChem (CID 107410276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).