(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol

C11H12N4O3 — CID 106932982

IUPAC(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N4O3/c1-8(16)6-14-7-12-11(13-14)9-2-4-10(5-3-9)15(17)18/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1
InChIKeyYBXBSZDKKXMCHF-QMMMGPOBSA-N
MW248.24 g/mol
LogP1.23
Rot. Bonds4

About (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol

(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 106932982) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID106932982
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N4O3/c1-8(16)6-14-7-12-11(13-14)9-2-4-10(5-3-9)15(17)18/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1
InChIKeyYBXBSZDKKXMCHF-QMMMGPOBSA-N
XLogP1.23
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.23
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

propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
CID 115601911
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 47073574
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543
1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617747
N-ethyl-2-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]prop-2-en-1-amine
CID 103072949
1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617723
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol (CID 106932982) is (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol is C[C@H](O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is YBXBSZDKKXMCHF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8(16)6-14-7-12-11(13-14)9-2-4-10(5-3-9)15(17)18/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 248.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 106932982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).