3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole

C11H17ClF3N3 — CID 115522357

IUPAC3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3/c1-10(2,3)8-16-17-9(12)18(8)7-5-4-6-11(13,14)15/h4-7H2,1-3H3
InChIKeyACPNFQQRYQFFSM-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.96
Rot. Bonds4

About 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (PubChem CID 115522357) has the molecular formula C11H17ClF3N3 and a molecular weight of 283.73 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
PubChem CID115522357
Molecular FormulaC11H17ClF3N3
Molecular Weight283.73 g/mol
Exact Mass283.11
IUPAC Name3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3/c1-10(2,3)8-16-17-9(12)18(8)7-5-4-6-11(13,14)15/h4-7H2,1-3H3
InChIKeyACPNFQQRYQFFSM-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
4-Methyl-3-(2-methylbutan-2-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905797
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
3-Tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 129175046
3-Tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole
CID 129180655

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (CID 115522357) is 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CCCCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The InChIKey is ACPNFQQRYQFFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3/c1-10(2,3)8-16-17-9(12)18(8)7-5-4-6-11(13,14)15/h4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole has a molecular weight of 283.73 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is sourced from PubChem (CID 115522357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).