5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole

C12H16FN3 — CID 59485476

IUPAC5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole
SMILESCC(C)(C)c1cnnn1C1=CCCC=C1F
InChIInChI=1S/C12H16FN3/c1-12(2,3)11-8-14-15-16(11)10-7-5-4-6-9(10)13/h6-8H,4-5H2,1-3H3
InChIKeyGVQTUZJSJDUTPT-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.06
Rot. Bonds1

About 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole

5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole (PubChem CID 59485476) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole.

Molecular Properties

Compound Name5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole
PubChem CID59485476
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole
SMILESCC(C)(C)c1cnnn1C1=CCCC=C1F
InChIInChI=1S/C12H16FN3/c1-12(2,3)11-8-14-15-16(11)10-7-5-4-6-9(10)13/h6-8H,4-5H2,1-3H3
InChIKeyGVQTUZJSJDUTPT-UHFFFAOYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole?
The IUPAC name of 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole (CID 59485476) is 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole.
What is the SMILES notation for 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole?
The canonical SMILES for 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole is CC(C)(C)c1cnnn1C1=CCCC=C1F.
What is the InChIKey of 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole?
The InChIKey is GVQTUZJSJDUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-12(2,3)11-8-14-15-16(11)10-7-5-4-6-9(10)13/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole?
5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole has a molecular weight of 221.28 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole is sourced from PubChem (CID 59485476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).