[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone

C16H12N4O4 — CID 5297849

IUPAC[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
SMILESCn1nc([N+](=O)[O-])nc1Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N4O4/c1-19-16(17-15(18-19)20(22)23)24-13-9-7-12(8-10-13)14(21)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJNICPHYRPBDQGH-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.75
Rot. Bonds5

About [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone

[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone (PubChem CID 5297849) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
PubChem CID5297849
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
SMILESCn1nc([N+](=O)[O-])nc1Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N4O4/c1-19-16(17-15(18-19)20(22)23)24-13-9-7-12(8-10-13)14(21)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJNICPHYRPBDQGH-UHFFFAOYSA-N
XLogP2.75
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole
CID 5299575
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone
CID 151724322
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone
CID 141107654
2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 14806194

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone (CID 5297849) is [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone is Cn1nc([N+](=O)[O-])nc1Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone?
The InChIKey is JNICPHYRPBDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-19-16(17-15(18-19)20(22)23)24-13-9-7-12(8-10-13)14(21)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone?
[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone has a molecular weight of 324.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone is sourced from PubChem (CID 5297849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).