(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone

C11H10N4O3 — CID 121222993

IUPAC(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone
SMILESCc1nnn(C(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C11H10N4O3/c1-7-8(2)14(13-12-7)11(16)9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3
InChIKeyKKFDXBJLZHEIJT-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.49
Rot. Bonds2

About (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone

(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone (PubChem CID 121222993) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone
PubChem CID121222993
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone
SMILESCc1nnn(C(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C11H10N4O3/c1-7-8(2)14(13-12-7)11(16)9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3
InChIKeyKKFDXBJLZHEIJT-UHFFFAOYSA-N
XLogP1.49
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
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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Related Compounds

(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone (CID 121222993) is (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone is Cc1nnn(C(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is KKFDXBJLZHEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-7-8(2)14(13-12-7)11(16)9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3.
What are the key properties of (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone?
(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 246.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 121222993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).