2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone

C11H11IN4O3 — CID 56688358

IUPAC2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone
SMILESCN1C=NN(CC(=O)c2ccc([N+](=O)[O-])cc2)C1I
InChIInChI=1S/C11H11IN4O3/c1-14-7-13-15(11(14)12)6-10(17)8-2-4-9(5-3-8)16(18)19/h2-5,7,11H,6H2,1H3
InChIKeySHGFWBSSIBSUGE-UHFFFAOYSA-N
MW374.14 g/mol
LogP1.69
Rot. Bonds4

About 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone

2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 56688358) has the molecular formula C11H11IN4O3 and a molecular weight of 374.14 g/mol. Its IUPAC name is 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone
PubChem CID56688358
Molecular FormulaC11H11IN4O3
Molecular Weight374.14 g/mol
Exact Mass373.99
IUPAC Name2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone
SMILESCN1C=NN(CC(=O)c2ccc([N+](=O)[O-])cc2)C1I
InChIInChI=1S/C11H11IN4O3/c1-14-7-13-15(11(14)12)6-10(17)8-2-4-9(5-3-8)16(18)19/h2-5,7,11H,6H2,1H3
InChIKeySHGFWBSSIBSUGE-UHFFFAOYSA-N
XLogP1.69
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60623134
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
CID 102884656
4-nitro-N-trimethylsilylbenzamide
CID 12726300
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone (CID 56688358) is 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone is CN1C=NN(CC(=O)c2ccc([N+](=O)[O-])cc2)C1I.
What is the InChIKey of 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is SHGFWBSSIBSUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O3/c1-14-7-13-15(11(14)12)6-10(17)8-2-4-9(5-3-8)16(18)19/h2-5,7,11H,6H2,1H3.
What are the key properties of 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone?
2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 374.14 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 56688358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).