1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

C16H22N4O4 — CID 109412266

IUPAC1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C16H22N4O4/c1-11-7-12(16(2,3)4)5-6-14(11)24-9-13(21)8-19-10-17-15(18-19)20(22)23/h5-7,10,13,21H,8-9H2,1-4H3
InChIKeyGVHYLZPLKLRAIR-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.23
Rot. Bonds6

About 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 109412266) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID109412266
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C16H22N4O4/c1-11-7-12(16(2,3)4)5-6-14(11)24-9-13(21)8-19-10-17-15(18-19)20(22)23/h5-7,10,13,21H,8-9H2,1-4H3
InChIKeyGVHYLZPLKLRAIR-UHFFFAOYSA-N
XLogP2.23
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitro-1,2,4-triazol-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 109412235
1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
CID 60912463
1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 3332959
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543
1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione
CID 98368675
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-1-methylpyrimidine-2,4-dione
CID 42888829
1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 60911838
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-5,5-diethylimidazolidine-2,4-dione
CID 18086988
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18205470
1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020038

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (CID 109412266) is 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is Cc1cc(C(C)(C)C)ccc1OCC(O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is GVHYLZPLKLRAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11-7-12(16(2,3)4)5-6-14(11)24-9-13(21)8-19-10-17-15(18-19)20(22)23/h5-7,10,13,21H,8-9H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 334.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 109412266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).