3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole

C10H18FN3 — CID 161067588

IUPAC3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole
SMILESCC(F)n1cnc(C(C)(C)C(C)C)n1
InChIInChI=1S/C10H18FN3/c1-7(2)10(4,5)9-12-6-14(13-9)8(3)11/h6-8H,1-5H3
InChIKeyYQRNJGHGTAFGMK-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.70
Rot. Bonds3

About 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole

3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole (PubChem CID 161067588) has the molecular formula C10H18FN3 and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole
PubChem CID161067588
Molecular FormulaC10H18FN3
Molecular Weight199.27 g/mol
Exact Mass199.15
IUPAC Name3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole
SMILESCC(F)n1cnc(C(C)(C)C(C)C)n1
InChIInChI=1S/C10H18FN3/c1-7(2)10(4,5)9-12-6-14(13-9)8(3)11/h6-8H,1-5H3
InChIKeyYQRNJGHGTAFGMK-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole (CID 161067588) is 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole is CC(F)n1cnc(C(C)(C)C(C)C)n1.
What is the InChIKey of 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole?
The InChIKey is YQRNJGHGTAFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3/c1-7(2)10(4,5)9-12-6-14(13-9)8(3)11/h6-8H,1-5H3.
What are the key properties of 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole?
3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole has a molecular weight of 199.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 161067588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).