2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole

C4H5Cl3N4O2 — CID 69383501

IUPAC2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN([N+](=O)[O-])C1C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3N4O2/c1-9-3(4(5,6)7)10(2-8-9)11(12)13/h2-3H,1H3
InChIKeyOZRCWZWOEOSAQA-UHFFFAOYSA-N
MW247.47 g/mol
LogP1.07
Rot. Bonds1

About 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole

2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69383501) has the molecular formula C4H5Cl3N4O2 and a molecular weight of 247.47 g/mol. Its IUPAC name is 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69383501
Molecular FormulaC4H5Cl3N4O2
Molecular Weight247.47 g/mol
Exact Mass245.95
IUPAC Name2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN([N+](=O)[O-])C1C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3N4O2/c1-9-3(4(5,6)7)10(2-8-9)11(12)13/h2-3H,1H3
InChIKeyOZRCWZWOEOSAQA-UHFFFAOYSA-N
XLogP1.07
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69385667
4-nitro-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383652
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
CID 69384600
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87804933
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381761
3-(2-methylpropyl)-4-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 69388146
2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile
CID 69388041
5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole
CID 69386516
2-chloro-1-nitro-2H-pyrimidine
CID 67231394
2-methyl-3-nitro-3H-pyrazole-4-thione
CID 174724611

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole (CID 69383501) is 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole is CN1N=CN([N+](=O)[O-])C1C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is OZRCWZWOEOSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3N4O2/c1-9-3(4(5,6)7)10(2-8-9)11(12)13/h2-3H,1H3.
What are the key properties of 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole?
2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 247.47 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69383501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).