3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole

C8H12ClF2N3 — CID 127006750

IUPAC3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)C(C)(F)F
InChIInChI=1S/C8H12ClF2N3/c1-4-6-12-13-7(9)14(6)5(2)8(3,10)11/h5H,4H2,1-3H3
InChIKeyREICENZOMWRQDL-UHFFFAOYSA-N
MW223.65 g/mol
LogP2.71
Rot. Bonds3

About 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole

3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole (PubChem CID 127006750) has the molecular formula C8H12ClF2N3 and a molecular weight of 223.65 g/mol. Its IUPAC name is 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole
PubChem CID127006750
Molecular FormulaC8H12ClF2N3
Molecular Weight223.65 g/mol
Exact Mass223.07
IUPAC Name3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)C(C)(F)F
InChIInChI=1S/C8H12ClF2N3/c1-4-6-12-13-7(9)14(6)5(2)8(3,10)11/h5H,4H2,1-3H3
InChIKeyREICENZOMWRQDL-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole (CID 127006750) is 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole is CCc1nnc(Cl)n1C(C)C(C)(F)F.
What is the InChIKey of 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole?
The InChIKey is REICENZOMWRQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3/c1-4-6-12-13-7(9)14(6)5(2)8(3,10)11/h5H,4H2,1-3H3.
What are the key properties of 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole?
3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole has a molecular weight of 223.65 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-difluorobutan-2-yl)-5-ethyl-1,2,4-triazole is sourced from PubChem (CID 127006750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).