ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole

C10H14N4O3 — CID 159191318

IUPACethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole
SMILESCCO.O=[N+]([O-])c1ccc(N2C=CNN2)cc1
InChIInChI=1S/C8H8N4O2.C2H6O/c13-12(14)8-3-1-7(2-4-8)11-6-5-9-10-11;1-2-3/h1-6,9-10H;3H,2H2,1H3
InChIKeyKOCVCNCMXKRCCN-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.89
Rot. Bonds2

About ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole

ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole (PubChem CID 159191318) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Nameethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole
PubChem CID159191318
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Nameethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole
SMILESCCO.O=[N+]([O-])c1ccc(N2C=CNN2)cc1
InChIInChI=1S/C8H8N4O2.C2H6O/c13-12(14)8-3-1-7(2-4-8)11-6-5-9-10-11;1-2-3/h1-6,9-10H;3H,2H2,1H3
InChIKeyKOCVCNCMXKRCCN-UHFFFAOYSA-N
XLogP0.89
TPSA90.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole?
The IUPAC name of ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole (CID 159191318) is ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole.
What is the SMILES notation for ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole?
The canonical SMILES for ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole is CCO.O=[N+]([O-])c1ccc(N2C=CNN2)cc1.
What is the InChIKey of ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole?
The InChIKey is KOCVCNCMXKRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2.C2H6O/c13-12(14)8-3-1-7(2-4-8)11-6-5-9-10-11;1-2-3/h1-6,9-10H;3H,2H2,1H3.
What are the key properties of ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole?
ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole has a molecular weight of 238.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole is sourced from PubChem (CID 159191318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).