(4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone

C10H6N6O3 — CID 13329147

IUPAC(4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1nnc2nc[nH]n12
InChIInChI=1S/C10H6N6O3/c17-8(6-1-3-7(4-2-6)16(18)19)9-13-14-10-11-5-12-15(9)10/h1-5H,(H,11,12,14)
InChIKeyUBXJOMILXCXZNT-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.59
Rot. Bonds3

About (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone

(4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone (PubChem CID 13329147) has the molecular formula C10H6N6O3 and a molecular weight of 258.20 g/mol. Its IUPAC name is (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone
PubChem CID13329147
Molecular FormulaC10H6N6O3
Molecular Weight258.20 g/mol
Exact Mass258.05
IUPAC Name(4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1nnc2nc[nH]n12
InChIInChI=1S/C10H6N6O3/c17-8(6-1-3-7(4-2-6)16(18)19)9-13-14-10-11-5-12-15(9)10/h1-5H,(H,11,12,14)
InChIKeyUBXJOMILXCXZNT-UHFFFAOYSA-N
XLogP0.59
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
CID 39388425
4-(4-nitrobenzoyl)benzoate
CID 6943506
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
(4-nitrophenyl)-(1H-pyrrol-3-yl)methanone
CID 10703913
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone (CID 13329147) is (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1nnc2nc[nH]n12.
What is the InChIKey of (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone?
The InChIKey is UBXJOMILXCXZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6O3/c17-8(6-1-3-7(4-2-6)16(18)19)9-13-14-10-11-5-12-15(9)10/h1-5H,(H,11,12,14).
What are the key properties of (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone?
(4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone has a molecular weight of 258.20 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanone is sourced from PubChem (CID 13329147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).