3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole

C11H9Cl2F2N3 — CID 83088449

IUPAC3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H9Cl2F2N3/c1-5(2)10-16-17-11(13)18(10)9-7(12)3-6(14)4-8(9)15/h3-5H,1-2H3
InChIKeyHIBLVHSYJHEQTI-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.98
Rot. Bonds2

About 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 83088449) has the molecular formula C11H9Cl2F2N3 and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID83088449
Molecular FormulaC11H9Cl2F2N3
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H9Cl2F2N3/c1-5(2)10-16-17-11(13)18(10)9-7(12)3-6(14)4-8(9)15/h3-5H,1-2H3
InChIKeyHIBLVHSYJHEQTI-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole (CID 83088449) is 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is HIBLVHSYJHEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F2N3/c1-5(2)10-16-17-11(13)18(10)9-7(12)3-6(14)4-8(9)15/h3-5H,1-2H3.
What are the key properties of 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 292.12 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 83088449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).