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

C13H11F6N3 — CID 166919834

IUPAC3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC/C=C\n1cnc(C2=CC(C(F)(F)F)CC(C(F)(F)F)=C2)n1
InChIInChI=1S/C13H11F6N3/c1-2-3-22-7-20-11(21-22)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h2-5,7,9H,6H2,1H3/b3-2-
InChIKeyNLTMEHJHGRNVPK-IHWYPQMZSA-N
MW323.24 g/mol
LogP4.22
Rot. Bonds2

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

3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole (PubChem CID 166919834) has the molecular formula C13H11F6N3 and a molecular weight of 323.24 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole
PubChem CID166919834
Molecular FormulaC13H11F6N3
Molecular Weight323.24 g/mol
Exact Mass323.09
IUPAC Name3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC/C=C\n1cnc(C2=CC(C(F)(F)F)CC(C(F)(F)F)=C2)n1
InChIInChI=1S/C13H11F6N3/c1-2-3-22-7-20-11(21-22)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h2-5,7,9H,6H2,1H3/b3-2-
InChIKeyNLTMEHJHGRNVPK-IHWYPQMZSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole (CID 166919834) is 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole is C/C=C\n1cnc(C2=CC(C(F)(F)F)CC(C(F)(F)F)=C2)n1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole?
The InChIKey is NLTMEHJHGRNVPK-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H11F6N3/c1-2-3-22-7-20-11(21-22)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h2-5,7,9H,6H2,1H3/b3-2-.
What are the key properties of 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole?
3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole has a molecular weight of 323.24 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 166919834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).