3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole

C9H16FN3 — CID 161239714

IUPAC3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole
SMILESCC(F)c1nc(C(C)(C)C)nn1C
InChIInChI=1S/C9H16FN3/c1-6(10)7-11-8(9(2,3)4)12-13(7)5/h6H,1-5H3
InChIKeyASCSBNXJDKLPGN-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.14
Rot. Bonds1

About 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole

3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole (PubChem CID 161239714) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole
PubChem CID161239714
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole
SMILESCC(F)c1nc(C(C)(C)C)nn1C
InChIInChI=1S/C9H16FN3/c1-6(10)7-11-8(9(2,3)4)12-13(7)5/h6H,1-5H3
InChIKeyASCSBNXJDKLPGN-UHFFFAOYSA-N
XLogP2.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole (CID 161239714) is 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole is CC(F)c1nc(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole?
The InChIKey is ASCSBNXJDKLPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-6(10)7-11-8(9(2,3)4)12-13(7)5/h6H,1-5H3.
What are the key properties of 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole?
3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole has a molecular weight of 185.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 161239714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).