(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone

C10H9N5O3 — CID 891721

IUPAC(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)n2cnnc2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-6-4-7(2-3-8(6)15(17)18)9(16)14-5-12-13-10(14)11/h2-5H,1H3,(H2,11,13)
InChIKeyZFXNGUKUQBAKCR-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.77
Rot. Bonds2

About (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 891721) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID891721
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)n2cnnc2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-6-4-7(2-3-8(6)15(17)18)9(16)14-5-12-13-10(14)11/h2-5H,1H3,(H2,11,13)
InChIKeyZFXNGUKUQBAKCR-UHFFFAOYSA-N
XLogP0.77
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.77
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

(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 91690830
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 21210326
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 79507363
[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone
CID 112736927
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 9247878

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone (CID 891721) is (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)n2cnnc2N)ccc1[N+](=O)[O-].
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is ZFXNGUKUQBAKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-6-4-7(2-3-8(6)15(17)18)9(16)14-5-12-13-10(14)11/h2-5H,1H3,(H2,11,13).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 247.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 891721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).