1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole

C8H6F3N3 — CID 173151556

IUPAC1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESFC1=CC(F)(n2cncn2)CC(F)=C1
InChIInChI=1S/C8H6F3N3/c9-6-1-7(10)3-8(11,2-6)14-5-12-4-13-14/h1-2,4-5H,3H2
InChIKeyDVVZQVPZCYVQBU-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.01
Rot. Bonds1

About 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole

1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole (PubChem CID 173151556) has the molecular formula C8H6F3N3 and a molecular weight of 201.15 g/mol. Its IUPAC name is 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
PubChem CID173151556
Molecular FormulaC8H6F3N3
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESFC1=CC(F)(n2cncn2)CC(F)=C1
InChIInChI=1S/C8H6F3N3/c9-6-1-7(10)3-8(11,2-6)14-5-12-4-13-14/h1-2,4-5H,3H2
InChIKeyDVVZQVPZCYVQBU-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole (CID 173151556) is 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole is FC1=CC(F)(n2cncn2)CC(F)=C1.
What is the InChIKey of 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The InChIKey is DVVZQVPZCYVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3/c9-6-1-7(10)3-8(11,2-6)14-5-12-4-13-14/h1-2,4-5H,3H2.
What are the key properties of 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole has a molecular weight of 201.15 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 173151556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).