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

C6H9Cl3N4O2 — CID 69381761

IUPAC3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(Cl)(Cl)Cl)C1[N+](=O)[O-]
InChIInChI=1S/C6H9Cl3N4O2/c1-4(2)12-5(13(14)15)11(3-10-12)6(7,8)9/h3-5H,1-2H3
InChIKeySTGZTGDIONCRAX-UHFFFAOYSA-N
MW275.52 g/mol
LogP1.84
Rot. Bonds2

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

3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69381761) has the molecular formula C6H9Cl3N4O2 and a molecular weight of 275.52 g/mol. Its IUPAC name is 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69381761
Molecular FormulaC6H9Cl3N4O2
Molecular Weight275.52 g/mol
Exact Mass273.98
IUPAC Name3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(Cl)(Cl)Cl)C1[N+](=O)[O-]
InChIInChI=1S/C6H9Cl3N4O2/c1-4(2)12-5(13(14)15)11(3-10-12)6(7,8)9/h3-5H,1-2H3
InChIKeySTGZTGDIONCRAX-UHFFFAOYSA-N
XLogP1.84
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.52
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole
CID 69381577
4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 87804115
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-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
3-(2-methylpropyl)-4-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 69388146
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87803525
2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69383501
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 69383838
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87804933

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69381761) is 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole is CC(C)N1N=CN(C(Cl)(Cl)Cl)C1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is STGZTGDIONCRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N4O2/c1-4(2)12-5(13(14)15)11(3-10-12)6(7,8)9/h3-5H,1-2H3.
What are the key properties of 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 275.52 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).