4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole

C11H18F5N3 — CID 87804078

IUPAC4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(CC(C)C)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5N3/c1-4-5-19-9(10(12,13)11(14,15)16)18(7-17-19)6-8(2)3/h7-9H,4-6H2,1-3H3
InChIKeyKZVVSRZXNVMYSF-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.14
Rot. Bonds5

About 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole

4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 87804078) has the molecular formula C11H18F5N3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
PubChem CID87804078
Molecular FormulaC11H18F5N3
Molecular Weight287.28 g/mol
Exact Mass287.14
IUPAC Name4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(CC(C)C)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5N3/c1-4-5-19-9(10(12,13)11(14,15)16)18(7-17-19)6-8(2)3/h7-9H,4-6H2,1-3H3
InChIKeyKZVVSRZXNVMYSF-UHFFFAOYSA-N
XLogP3.14
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87805389
2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87805897
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
2,3-dibutyl-4-(2-methylpropyl)-3H-1,2,4-triazole
CID 69382114
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
2-ethyl-4-(2-methylpropyl)-3-propan-2-yl-3H-1,2,4-triazole
CID 69386554
4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 69383838
3-chloro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383310
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole (CID 87804078) is 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(CC(C)C)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is KZVVSRZXNVMYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F5N3/c1-4-5-19-9(10(12,13)11(14,15)16)18(7-17-19)6-8(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 287.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 87804078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).