1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole

C8H7F2N3 — CID 140969739

IUPAC1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESFC1=CC(F)(n2cncn2)CC=C1
InChIInChI=1S/C8H7F2N3/c9-7-2-1-3-8(10,4-7)13-6-11-5-12-13/h1-2,4-6H,3H2
InChIKeyKLKADZMGMMYPKM-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.71
Rot. Bonds1

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

1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole (PubChem CID 140969739) has the molecular formula C8H7F2N3 and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
PubChem CID140969739
Molecular FormulaC8H7F2N3
Molecular Weight183.16 g/mol
Exact Mass183.06
IUPAC Name1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESFC1=CC(F)(n2cncn2)CC=C1
InChIInChI=1S/C8H7F2N3/c9-7-2-1-3-8(10,4-7)13-6-11-5-12-13/h1-2,4-6H,3H2
InChIKeyKLKADZMGMMYPKM-UHFFFAOYSA-N
XLogP1.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
1-(1,3,5-Trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 173151556
1-Hepta-2,4-dien-3-yl-1,2,4-triazole
CID 123947835
1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
CID 126590348
Ethane;1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1,2,4-triazole
CID 141908280
1-(4-Ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 155216850
4-Cyclohexa-2,4-dien-1-yl-1,2,4-triazole
CID 164085585
1-(1-Ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 175370530
1-[(1R)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
CID 124638455
1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
CID 124638456
1-(Cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole
CID 139105535
1-(Cyclopenta-1,4-dien-1-ylmethyl)-1,2,4-triazole
CID 139105536

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole (CID 140969739) is 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole is FC1=CC(F)(n2cncn2)CC=C1.
What is the InChIKey of 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The InChIKey is KLKADZMGMMYPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3/c9-7-2-1-3-8(10,4-7)13-6-11-5-12-13/h1-2,4-6H,3H2.
What are the key properties of 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole has a molecular weight of 183.16 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 140969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).