5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole

C12H6F6N4 — CID 2730408

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole
SMILESC#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F6N4/c1-2-3-22-20-10(19-21-22)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h1,4-6H,3H2
InChIKeyAEPDLSOWNCWVSK-UHFFFAOYSA-N
MW320.20 g/mol
LogP3.01
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole

5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole (PubChem CID 2730408) has the molecular formula C12H6F6N4 and a molecular weight of 320.20 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole
PubChem CID2730408
Molecular FormulaC12H6F6N4
Molecular Weight320.20 g/mol
Exact Mass320.05
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole
SMILESC#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F6N4/c1-2-3-22-20-10(19-21-22)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h1,4-6H,3H2
InChIKeyAEPDLSOWNCWVSK-UHFFFAOYSA-N
XLogP3.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole (CID 2730408) is 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole is C#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole?
The InChIKey is AEPDLSOWNCWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N4/c1-2-3-22-20-10(19-21-22)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h1,4-6H,3H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole?
5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole has a molecular weight of 320.20 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyltetrazole is sourced from PubChem (CID 2730408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).