5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C9H12N6O2 — CID 29296303

IUPAC5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(-c3ncn[nH]3)no2)C1
InChIInChI=1S/C9H12N6O2/c1-16-5-2-6(10-3-5)9-13-8(15-17-9)7-11-4-12-14-7/h4-6,10H,2-3H2,1H3,(H,11,12,14)/t5-,6+/m0/s1
InChIKeyKYEWOSCIBDWHEQ-NTSWFWBYSA-N
MW236.23 g/mol
LogP-0.10
Rot. Bonds3

About 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 29296303) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID29296303
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(-c3ncn[nH]3)no2)C1
InChIInChI=1S/C9H12N6O2/c1-16-5-2-6(10-3-5)9-13-8(15-17-9)7-11-4-12-14-7/h4-6,10H,2-3H2,1H3,(H,11,12,14)/t5-,6+/m0/s1
InChIKeyKYEWOSCIBDWHEQ-NTSWFWBYSA-N
XLogP-0.10
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 29296303) is 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(-c3ncn[nH]3)no2)C1.
What is the InChIKey of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is KYEWOSCIBDWHEQ-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-16-5-2-6(10-3-5)9-13-8(15-17-9)7-11-4-12-14-7/h4-6,10H,2-3H2,1H3,(H,11,12,14)/t5-,6+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 236.23 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 29296303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).