5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole

C11H11N3O2 — CID 88755109

IUPAC5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(-c2ccc(OCC3CO3)cc2)n1
InChIInChI=1S/C11H11N3O2/c1-3-9(15-5-10-6-16-10)4-2-8(1)11-12-7-13-14-11/h1-4,7,10H,5-6H2,(H,12,13,14)
InChIKeyXSJMEASPCILDJJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.25
Rot. Bonds4

About 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole

5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole (PubChem CID 88755109) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole
PubChem CID88755109
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(-c2ccc(OCC3CO3)cc2)n1
InChIInChI=1S/C11H11N3O2/c1-3-9(15-5-10-6-16-10)4-2-8(1)11-12-7-13-14-11/h1-4,7,10H,5-6H2,(H,12,13,14)
InChIKeyXSJMEASPCILDJJ-UHFFFAOYSA-N
XLogP1.25
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidine
CID 59790994
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
2-methyl-3-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]phenoxy]methyl]oxirane
CID 90374577
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyridine
CID 59790923
2-[4-(oxiran-2-ylmethoxy)phenyl]-5-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]butoxy]phenyl]-1,3,4-oxadiazole
CID 162782611

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole (CID 88755109) is 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole is c1n[nH]c(-c2ccc(OCC3CO3)cc2)n1.
What is the InChIKey of 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole?
The InChIKey is XSJMEASPCILDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-3-9(15-5-10-6-16-10)4-2-8(1)11-12-7-13-14-11/h1-4,7,10H,5-6H2,(H,12,13,14).
What are the key properties of 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole?
5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole has a molecular weight of 217.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxiran-2-ylmethoxy)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 88755109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).