3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole

C11H8F5N3 — CID 115395009

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3/c1-2-3-19-4-17-18-11(19)5-6(12)8(14)10(16)9(15)7(5)13/h4H,2-3H2,1H3
InChIKeyLOFQRSJFTDTLPO-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.05
Rot. Bonds3

About 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole

3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole (PubChem CID 115395009) has the molecular formula C11H8F5N3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
PubChem CID115395009
Molecular FormulaC11H8F5N3
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3/c1-2-3-19-4-17-18-11(19)5-6(12)8(14)10(16)9(15)7(5)13/h4H,2-3H2,1H3
InChIKeyLOFQRSJFTDTLPO-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113301320
4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
CID 115395285
3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
3-(4-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395074
2-fluoro-5-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 62694499
3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 63724131
3-(3-chloro-5-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395140
3-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,2,4-triazole
CID 82819204
2-(4-propyl-1,2,4-triazol-3-yl)pyridine
CID 115394967
3-(2-ethyl-5-methylpyrazol-3-yl)-4-propyl-1,2,4-triazole
CID 115394935
3-(5-bromothiophen-2-yl)-4-propyl-1,2,4-triazole
CID 115395179

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole (CID 115395009) is 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole is CCCn1cnnc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole?
The InChIKey is LOFQRSJFTDTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3/c1-2-3-19-4-17-18-11(19)5-6(12)8(14)10(16)9(15)7(5)13/h4H,2-3H2,1H3.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole?
3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole has a molecular weight of 277.20 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115395009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).