1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole

C7H10Cl3N3 — CID 69388327

IUPAC1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole
SMILESCC(C)c1nnn(C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3N3/c1-4(2)5-6(7(8,9)10)13(3)12-11-5/h4H,1-3H3
InChIKeyOXDJJMVHVJRQJE-UHFFFAOYSA-N
MW242.54 g/mol
LogP2.77
Rot. Bonds1

About 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole

1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole (PubChem CID 69388327) has the molecular formula C7H10Cl3N3 and a molecular weight of 242.54 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole
PubChem CID69388327
Molecular FormulaC7H10Cl3N3
Molecular Weight242.54 g/mol
Exact Mass240.99
IUPAC Name1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole
SMILESCC(C)c1nnn(C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3N3/c1-4(2)5-6(7(8,9)10)13(3)12-11-5/h4H,1-3H3
InChIKeyOXDJJMVHVJRQJE-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-methyl-5-(trichloromethyl)triazole
CID 69382532
5-bromo-1-methyl-4-propan-2-yltriazole
CID 69384327
5-ethenyl-1-methyl-4-propan-2-yltriazole
CID 171723470
1-butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388134
2-propan-2-yl-5-(trichloromethyl)tetrazole
CID 69030664
1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile
CID 69383082
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
CID 69383302
4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804715
4-(2-methylpropyl)-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69381994
4,5-di(propan-2-yl)triazol-1-amine
CID 141208194
5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
CID 69382654

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole?
The IUPAC name of 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole (CID 69388327) is 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole.
What is the SMILES notation for 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole?
The canonical SMILES for 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole is CC(C)c1nnn(C)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole?
The InChIKey is OXDJJMVHVJRQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3N3/c1-4(2)5-6(7(8,9)10)13(3)12-11-5/h4H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole?
1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole has a molecular weight of 242.54 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69388327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).