(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol

C14H18N4O3 — CID 97157264

IUPAC(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
SMILESCCc1nc(CC)n(C[C@@H](O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H18N4O3/c1-3-13-15-14(4-2)17(16-13)9-12(19)10-6-5-7-11(8-10)18(20)21/h5-8,12,19H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyZYLURRPOTDUDKP-GFCCVEGCSA-N
MW290.32 g/mol
LogP2.04
Rot. Bonds6

About (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol

(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol (PubChem CID 97157264) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
PubChem CID97157264
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
SMILESCCc1nc(CC)n(C[C@@H](O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H18N4O3/c1-3-13-15-14(4-2)17(16-13)9-12(19)10-6-5-7-11(8-10)18(20)21/h5-8,12,19H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyZYLURRPOTDUDKP-GFCCVEGCSA-N
XLogP2.04
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97327211
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile
CID 97157266
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-fluorophenyl)ethanamine
CID 107522830

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol?
The IUPAC name of (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol (CID 97157264) is (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol?
The canonical SMILES for (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol is CCc1nc(CC)n(C[C@@H](O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol?
The InChIKey is ZYLURRPOTDUDKP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-13-15-14(4-2)17(16-13)9-12(19)10-6-5-7-11(8-10)18(20)21/h5-8,12,19H,3-4,9H2,1-2H3/t12-/m1/s1.
What are the key properties of (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol?
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol has a molecular weight of 290.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 97157264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).