2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid

C11H17N3O3 — CID 137015127

IUPAC2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESO=C(O)Cc1nn(C2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c15-10(16)7-9-12-11(17)14(13-9)8-5-3-1-2-4-6-8/h8H,1-7H2,(H,15,16)(H,12,13,17)
InChIKeySHNYZQFUKQKBCN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.09
Rot. Bonds3

About 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid

2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 137015127) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
PubChem CID137015127
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESO=C(O)Cc1nn(C2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c15-10(16)7-9-12-11(17)14(13-9)8-5-3-1-2-4-6-8/h8H,1-7H2,(H,15,16)(H,12,13,17)
InChIKeySHNYZQFUKQKBCN-UHFFFAOYSA-N
XLogP1.09
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966031
2-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982050
2-(1-cyclopentyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982167
2-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136999625
2-cycloheptyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136999627
3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 137015126

Frequently Asked Questions

What is the IUPAC name of 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (CID 137015127) is 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is O=C(O)Cc1nn(C2CCCCCC2)c(=O)[nH]1.
What is the InChIKey of 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is SHNYZQFUKQKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c15-10(16)7-9-12-11(17)14(13-9)8-5-3-1-2-4-6-8/h8H,1-7H2,(H,15,16)(H,12,13,17).
What are the key properties of 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cycloheptyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 137015127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).