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

C7H9Cl6N3 — CID 87804928

IUPAC2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl6N3/c1-4(2)16-5(6(8,9)10)15(3-14-16)7(11,12)13/h3-5H,1-2H3
InChIKeyAFYVPBXUFUKVLW-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.98
Rot. Bonds1

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

2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 87804928) has the molecular formula C7H9Cl6N3 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole
PubChem CID87804928
Molecular FormulaC7H9Cl6N3
Molecular Weight347.89 g/mol
Exact Mass344.89
IUPAC Name2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl6N3/c1-4(2)16-5(6(8,9)10)15(3-14-16)7(11,12)13/h3-5H,1-2H3
InChIKeyAFYVPBXUFUKVLW-UHFFFAOYSA-N
XLogP3.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
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 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole (CID 87804928) is 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole is CC(C)N1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)Cl.
What is the InChIKey of 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is AFYVPBXUFUKVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl6N3/c1-4(2)16-5(6(8,9)10)15(3-14-16)7(11,12)13/h3-5H,1-2H3.
What are the key properties of 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole?
2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 347.89 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).