5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole

C6H10Cl3N3 — CID 69382289

IUPAC5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)C1NN=CN1C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3N3/c1-4(2)5-11-10-3-12(5)6(7,8)9/h3-5,11H,1-2H3
InChIKeyNBAXRFSFVAJCMJ-UHFFFAOYSA-N
MW230.53 g/mol
LogP2.14
Rot. Bonds1

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

5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 69382289) has the molecular formula C6H10Cl3N3 and a molecular weight of 230.53 g/mol. Its IUPAC name is 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID69382289
Molecular FormulaC6H10Cl3N3
Molecular Weight230.53 g/mol
Exact Mass228.99
IUPAC Name5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)C1NN=CN1C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3N3/c1-4(2)5-11-10-3-12(5)6(7,8)9/h3-5,11H,1-2H3
InChIKeyNBAXRFSFVAJCMJ-UHFFFAOYSA-N
XLogP2.14
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole (CID 69382289) is 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole is CC(C)C1NN=CN1C(Cl)(Cl)Cl.
What is the InChIKey of 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is NBAXRFSFVAJCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl3N3/c1-4(2)5-11-10-3-12(5)6(7,8)9/h3-5,11H,1-2H3.
What are the key properties of 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole?
5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 230.53 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4-(trichloromethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 69382289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).