1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole

C12H16FN3 — CID 155426530

IUPAC1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
SMILESCC(C)(C)n1cc(C2=CCCC(F)=C2)nn1
InChIInChI=1S/C12H16FN3/c1-12(2,3)16-8-11(14-15-16)9-5-4-6-10(13)7-9/h5,7-8H,4,6H2,1-3H3
InChIKeyWLIARXCYIDBVEK-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.06
Rot. Bonds1

About 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole

1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole (PubChem CID 155426530) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole.

Molecular Properties

Compound Name1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
PubChem CID155426530
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
SMILESCC(C)(C)n1cc(C2=CCCC(F)=C2)nn1
InChIInChI=1S/C12H16FN3/c1-12(2,3)16-8-11(14-15-16)9-5-4-6-10(13)7-9/h5,7-8H,4,6H2,1-3H3
InChIKeyWLIARXCYIDBVEK-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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Related Compounds

5-(3-Ethyl-3H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10058412
5-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10375325
1-(6-Fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole
CID 70850326
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
CID 146643716
4-Prop-1-en-2-yl-1-[1-(trifluoromethyl)cyclopropyl]triazole
CID 164131744
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
CID 167164547
1-tert-butyl-4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]triazole
CID 169801797
(1E,3E,6E)-3-(fluoromethyl)-6-(1-propan-2-yltriazol-4-yl)cycloocta-1,3,6-trien-1-amine
CID 173894494
4-Methyl-6H-pyrrolo[1,2-c][1,2,3]triazole
CID 12356912
iridium;3-(1-methyltriazol-4-yl)-2H-pyridin-2-ide
CID 57746130

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole?
The IUPAC name of 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole (CID 155426530) is 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole.
What is the SMILES notation for 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole?
The canonical SMILES for 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole is CC(C)(C)n1cc(C2=CCCC(F)=C2)nn1.
What is the InChIKey of 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole?
The InChIKey is WLIARXCYIDBVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-12(2,3)16-8-11(14-15-16)9-5-4-6-10(13)7-9/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole?
1-tert-butyl-4-(5-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 1-tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole is sourced from PubChem (CID 155426530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).