[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol

C10H9N5O5 — CID 66223519

IUPAC[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESO=[N+]([O-])c1ccc(Cn2ncnc2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O5/c16-5-10-11-6-12-13(10)4-7-1-2-8(14(17)18)3-9(7)15(19)20/h1-3,6,16H,4-5H2
InChIKeyPABKECWGZVQJMK-UHFFFAOYSA-N
MW279.21 g/mol
LogP0.64
Rot. Bonds5

About [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol

[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 66223519) has the molecular formula C10H9N5O5 and a molecular weight of 279.21 g/mol. Its IUPAC name is [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID66223519
Molecular FormulaC10H9N5O5
Molecular Weight279.21 g/mol
Exact Mass279.06
IUPAC Name[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESO=[N+]([O-])c1ccc(Cn2ncnc2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O5/c16-5-10-11-6-12-13(10)4-7-1-2-8(14(17)18)3-9(7)15(19)20/h1-3,6,16H,4-5H2
InChIKeyPABKECWGZVQJMK-UHFFFAOYSA-N
XLogP0.64
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
CID 66223733
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
CID 116621762
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
[1-[(2-fluoro-4-nitrophenyl)methyl]imidazol-2-yl]methanol
CID 166178500
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol (CID 66223519) is [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol is O=[N+]([O-])c1ccc(Cn2ncnc2CO)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is PABKECWGZVQJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O5/c16-5-10-11-6-12-13(10)4-7-1-2-8(14(17)18)3-9(7)15(19)20/h1-3,6,16H,4-5H2.
What are the key properties of [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol?
[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 279.21 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 66223519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).