(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol

C12H14N4O4 — CID 104890302

IUPAC(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OCc1ncnn1C
InChIInChI=1S/C12H14N4O4/c1-8(17)10-5-9(16(18)19)3-4-11(10)20-6-12-13-7-14-15(12)2/h3-5,7-8,17H,6H2,1-2H3/t8-/m0/s1
InChIKeyJJUCFKYICAEZMX-QMMMGPOBSA-N
MW278.27 g/mol
LogP1.36
Rot. Bonds5

About (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol

(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol (PubChem CID 104890302) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
PubChem CID104890302
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OCc1ncnn1C
InChIInChI=1S/C12H14N4O4/c1-8(17)10-5-9(16(18)19)3-4-11(10)20-6-12-13-7-14-15(12)2/h3-5,7-8,17H,6H2,1-2H3/t8-/m0/s1
InChIKeyJJUCFKYICAEZMX-QMMMGPOBSA-N
XLogP1.36
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.36
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-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541882
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541942
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 116541977
(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890274
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472
1-[2-[(3-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 116541889
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol (CID 104890302) is (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])ccc1OCc1ncnn1C.
What is the InChIKey of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The InChIKey is JJUCFKYICAEZMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-8(17)10-5-9(16(18)19)3-4-11(10)20-6-12-13-7-14-15(12)2/h3-5,7-8,17H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol has a molecular weight of 278.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol is sourced from PubChem (CID 104890302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).