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

C18H18N4O3 — CID 97327246

IUPAC(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
SMILESCc1cccc(-c2nc(C)nn2C[C@H](O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O3/c1-12-5-3-7-15(9-12)18-19-13(2)20-21(18)11-17(23)14-6-4-8-16(10-14)22(24)25/h3-10,17,23H,11H2,1-2H3/t17-/m0/s1
InChIKeyYNRZGCCEHLNUQK-KRWDZBQOSA-N
MW338.37 g/mol
LogP3.20
Rot. Bonds5

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

(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol (PubChem CID 97327246) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
PubChem CID97327246
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
SMILESCc1cccc(-c2nc(C)nn2C[C@H](O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O3/c1-12-5-3-7-15(9-12)18-19-13(2)20-21(18)11-17(23)14-6-4-8-16(10-14)22(24)25/h3-10,17,23H,11H2,1-2H3/t17-/m0/s1
InChIKeyYNRZGCCEHLNUQK-KRWDZBQOSA-N
XLogP3.20
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.20
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
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
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
2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 94744429
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol
CID 99822168
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol?
The IUPAC name of (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol (CID 97327246) is (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol is Cc1cccc(-c2nc(C)nn2C[C@H](O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol?
The InChIKey is YNRZGCCEHLNUQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-5-3-7-15(9-12)18-19-13(2)20-21(18)11-17(23)14-6-4-8-16(10-14)22(24)25/h3-10,17,23H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol?
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol has a molecular weight of 338.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 97327246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).