1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole

C8H13N3O — CID 13476582

IUPAC1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole
SMILESCC(C)(C)[C@@H]1O[C@H]1n1cncn1
InChIInChI=1S/C8H13N3O/c1-8(2,3)6-7(12-6)11-5-9-4-10-11/h4-7H,1-3H3/t6-,7-/m1/s1
InChIKeyZAMHHRMCMPEUKX-RNFRBKRXSA-N
MW167.21 g/mol
LogP1.22
Rot. Bonds1

About 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole

1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole (PubChem CID 13476582) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole
PubChem CID13476582
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole
SMILESCC(C)(C)[C@@H]1O[C@H]1n1cncn1
InChIInChI=1S/C8H13N3O/c1-8(2,3)6-7(12-6)11-5-9-4-10-11/h4-7H,1-3H3/t6-,7-/m1/s1
InChIKeyZAMHHRMCMPEUKX-RNFRBKRXSA-N
XLogP1.22
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole (CID 13476582) is 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole is CC(C)(C)[C@@H]1O[C@H]1n1cncn1.
What is the InChIKey of 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole?
The InChIKey is ZAMHHRMCMPEUKX-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13N3O/c1-8(2,3)6-7(12-6)11-5-9-4-10-11/h4-7H,1-3H3/t6-,7-/m1/s1.
What are the key properties of 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole?
1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-tert-butyloxiran-2-yl]-1,2,4-triazole is sourced from PubChem (CID 13476582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).