3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole

C11H9ClF3N3 — CID 63383710

IUPAC3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1ccc(F)c(F)c1F
InChIInChI=1S/C11H9ClF3N3/c1-5(2)10-16-17-11(12)18(10)7-4-3-6(13)8(14)9(7)15/h3-5H,1-2H3
InChIKeyJTIZOYRLOVJCED-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.46
Rot. Bonds2

About 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole

3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole (PubChem CID 63383710) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole
PubChem CID63383710
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1ccc(F)c(F)c1F
InChIInChI=1S/C11H9ClF3N3/c1-5(2)10-16-17-11(12)18(10)7-4-3-6(13)8(14)9(7)15/h3-5H,1-2H3
InChIKeyJTIZOYRLOVJCED-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.46
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-chloro-4-(4-chloro-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 63389450
3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63384351
3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole
CID 107646085
4-(2-bromo-5-fluorophenyl)-3-chloro-5-propan-2-yl-1,2,4-triazole
CID 107639687
3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 83088449
3-chloro-4-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 65499865
3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63384844
5-chloro-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
CID 116785571
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63383536
3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63383869
3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
CID 116785577
4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 142902861

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole (CID 63383710) is 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole is CC(C)c1nnc(Cl)n1-c1ccc(F)c(F)c1F.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole?
The InChIKey is JTIZOYRLOVJCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c1-5(2)10-16-17-11(12)18(10)7-4-3-6(13)8(14)9(7)15/h3-5H,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole has a molecular weight of 275.66 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 63383710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).