5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole

C10H7F6N3 — CID 162591593

IUPAC5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
SMILESFC(F)(F)C1=CC(c2ncn[nH]2)CC(C(F)(F)F)=C1
InChIInChI=1S/C10H7F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1,3-5H,2H2,(H,17,18,19)
InChIKeyAIMUYIRUPQVXIX-UHFFFAOYSA-N
MW283.18 g/mol
LogP3.27
Rot. Bonds1

About 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole

5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole (PubChem CID 162591593) has the molecular formula C10H7F6N3 and a molecular weight of 283.18 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
PubChem CID162591593
Molecular FormulaC10H7F6N3
Molecular Weight283.18 g/mol
Exact Mass283.05
IUPAC Name5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
SMILESFC(F)(F)C1=CC(c2ncn[nH]2)CC(C(F)(F)F)=C1
InChIInChI=1S/C10H7F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1,3-5H,2H2,(H,17,18,19)
InChIKeyAIMUYIRUPQVXIX-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole (CID 162591593) is 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole is FC(F)(F)C1=CC(c2ncn[nH]2)CC(C(F)(F)F)=C1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
The InChIKey is AIMUYIRUPQVXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1,3-5H,2H2,(H,17,18,19).
What are the key properties of 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole has a molecular weight of 283.18 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 162591593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).