4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole

C10H16Cl5N3 — CID 69384499

IUPAC4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole
SMILESCC(C)C1N(C(C)C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl5N3/c1-6(2)8-17(5-16-18(8)7(3)4)10(14,15)9(11,12)13/h5-8H,1-4H3
InChIKeyKRRHHWAVQQABBX-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.44
Rot. Bonds3

About 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole

4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole (PubChem CID 69384499) has the molecular formula C10H16Cl5N3 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole
PubChem CID69384499
Molecular FormulaC10H16Cl5N3
Molecular Weight355.52 g/mol
Exact Mass352.98
IUPAC Name4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole
SMILESCC(C)C1N(C(C)C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl5N3/c1-6(2)8-17(5-16-18(8)7(3)4)10(14,15)9(11,12)13/h5-8H,1-4H3
InChIKeyKRRHHWAVQQABBX-UHFFFAOYSA-N
XLogP4.44
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.44
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 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole?
The IUPAC name of 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole (CID 69384499) is 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole?
The canonical SMILES for 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole is CC(C)C1N(C(C)C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole?
The InChIKey is KRRHHWAVQQABBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl5N3/c1-6(2)8-17(5-16-18(8)7(3)4)10(14,15)9(11,12)13/h5-8H,1-4H3.
What are the key properties of 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole?
4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole has a molecular weight of 355.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentachloroethyl)-2,3-di(propan-2-yl)-3H-1,2,4-triazole is sourced from PubChem (CID 69384499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).