4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole

C11H10F3N3 — CID 113301320

IUPAC4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCCCn1cnnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3N3/c1-2-3-17-6-15-16-11(17)7-4-8(12)10(14)9(13)5-7/h4-6H,2-3H2,1H3
InChIKeyDRUVJNOHJNXQJV-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.77
Rot. Bonds3

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

4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole (PubChem CID 113301320) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
PubChem CID113301320
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCCCn1cnnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3N3/c1-2-3-17-6-15-16-11(17)7-4-8(12)10(14)9(13)5-7/h4-6H,2-3H2,1H3
InChIKeyDRUVJNOHJNXQJV-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395074
3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
CID 115395009
2-fluoro-5-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 62694499
3-(3-chloro-5-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395140
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395050
3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003
3-(4-bromo-3-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115395002
3-(4-ethoxyphenyl)-4-propyl-1,2,4-triazole
CID 113301287
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
3-(2-ethyl-5-methylpyrazol-3-yl)-4-propyl-1,2,4-triazole
CID 115394935
3-(3-ethyl-1-methylpyrazol-5-yl)-4-propyl-1,2,4-triazole
CID 115394957

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole (CID 113301320) is 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole is CCCn1cnnc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The InChIKey is DRUVJNOHJNXQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-2-3-17-6-15-16-11(17)7-4-8(12)10(14)9(13)5-7/h4-6H,2-3H2,1H3.
What are the key properties of 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole?
4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole has a molecular weight of 241.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 113301320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).