2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol

C10H10N4O3 — CID 115622124

IUPAC2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(-c2ncn(CCO)n2)c1
InChIInChI=1S/C10H10N4O3/c15-5-4-13-7-11-10(12-13)8-2-1-3-9(6-8)14(16)17/h1-3,6-7,15H,4-5H2
InChIKeyHYFKJWPQLNKABY-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.85
Rot. Bonds4

About 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol

2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 115622124) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID115622124
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(-c2ncn(CCO)n2)c1
InChIInChI=1S/C10H10N4O3/c15-5-4-13-7-11-10(12-13)8-2-1-3-9(6-8)14(16)17/h1-3,6-7,15H,4-5H2
InChIKeyHYFKJWPQLNKABY-UHFFFAOYSA-N
XLogP0.85
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.85
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

1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 113384284
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94555682
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52873689

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol (CID 115622124) is 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol is O=[N+]([O-])c1cccc(-c2ncn(CCO)n2)c1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is HYFKJWPQLNKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c15-5-4-13-7-11-10(12-13)8-2-1-3-9(6-8)14(16)17/h1-3,6-7,15H,4-5H2.
What are the key properties of 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 234.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 115622124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).