1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole

C14H17N3O3 — CID 88666159

IUPAC1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole
SMILESc1cc(OC[C@@H]2CO2)c2nnn(C3CCCCO3)c2c1
InChIInChI=1S/C14H17N3O3/c1-2-7-18-13(6-1)17-11-4-3-5-12(14(11)15-16-17)20-9-10-8-19-10/h3-5,10,13H,1-2,6-9H2/t10-,13?/m0/s1
InChIKeyIGOHOAPJBZPBKF-NKUHCKNESA-N
MW275.31 g/mol
LogP1.91
Rot. Bonds4

About 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole

1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole (PubChem CID 88666159) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole
PubChem CID88666159
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole
SMILESc1cc(OC[C@@H]2CO2)c2nnn(C3CCCCO3)c2c1
InChIInChI=1S/C14H17N3O3/c1-2-7-18-13(6-1)17-11-4-3-5-12(14(11)15-16-17)20-9-10-8-19-10/h3-5,10,13H,1-2,6-9H2/t10-,13?/m0/s1
InChIKeyIGOHOAPJBZPBKF-NKUHCKNESA-N
XLogP1.91
TPSA61.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol
CID 158191256
[5-methyl-1-(oxan-2-yl)benzotriazol-4-yl]methanol
CID 142521965
3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 137463853
2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 86209722
[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 154990316
1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 15745049
5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 22854106
oxirane;5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 86748747
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide
CID 137452512
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole?
The IUPAC name of 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole (CID 88666159) is 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole.
What is the SMILES notation for 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole?
The canonical SMILES for 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole is c1cc(OC[C@@H]2CO2)c2nnn(C3CCCCO3)c2c1.
What is the InChIKey of 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole?
The InChIKey is IGOHOAPJBZPBKF-NKUHCKNESA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-7-18-13(6-1)17-11-4-3-5-12(14(11)15-16-17)20-9-10-8-19-10/h3-5,10,13H,1-2,6-9H2/t10-,13?/m0/s1.
What are the key properties of 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole?
1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole has a molecular weight of 275.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole is sourced from PubChem (CID 88666159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).