3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole

C12H13ClFN3 — CID 30032539

IUPAC3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole
SMILESCC[C@@H](C)c1nc(Cl)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H13ClFN3/c1-3-8(2)11-15-12(13)17(16-11)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyLPQBRTNAFWJUEM-MRVPVSSYSA-N
MW253.71 g/mol
LogP3.57
Rot. Bonds3

About 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole

3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 30032539) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole
PubChem CID30032539
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole
SMILESCC[C@@H](C)c1nc(Cl)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H13ClFN3/c1-3-8(2)11-15-12(13)17(16-11)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyLPQBRTNAFWJUEM-MRVPVSSYSA-N
XLogP3.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole (CID 30032539) is 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole is CC[C@@H](C)c1nc(Cl)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is LPQBRTNAFWJUEM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-3-8(2)11-15-12(13)17(16-11)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole?
3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 253.71 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-5-chloro-1-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 30032539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).