(1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C11H11N5O3 — CID 29078355

IUPAC(1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H11N5O3/c17-11(18)7-4-2-1-3-6(7)10-14-9(16-19-10)8-12-5-13-15-8/h1-2,5-7H,3-4H2,(H,17,18)(H,12,13,15)/t6-,7+/m1/s1
InChIKeyNMBRRYQJNFQESW-RQJHMYQMSA-N
MW261.24 g/mol
LogP0.99
Rot. Bonds3

About (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 29078355) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID29078355
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name(1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H11N5O3/c17-11(18)7-4-2-1-3-6(7)10-14-9(16-19-10)8-12-5-13-15-8/h1-2,5-7H,3-4H2,(H,17,18)(H,12,13,15)/t6-,7+/m1/s1
InChIKeyNMBRRYQJNFQESW-RQJHMYQMSA-N
XLogP0.99
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 29078355) is (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NMBRRYQJNFQESW-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H11N5O3/c17-11(18)7-4-2-1-3-6(7)10-14-9(16-19-10)8-12-5-13-15-8/h1-2,5-7H,3-4H2,(H,17,18)(H,12,13,15)/t6-,7+/m1/s1.
What are the key properties of (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 29078355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).