4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C6H2F3N5 — CID 164652184

IUPAC4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1nc(-c2ncn[nH]2)nc(F)c1F
InChIInChI=1S/C6H2F3N5/c7-2-3(8)12-6(13-4(2)9)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyBRMSWDKYBQKQAE-UHFFFAOYSA-N
MW201.11 g/mol
LogP0.68
Rot. Bonds1

About 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine

4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 164652184) has the molecular formula C6H2F3N5 and a molecular weight of 201.11 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID164652184
Molecular FormulaC6H2F3N5
Molecular Weight201.11 g/mol
Exact Mass201.03
IUPAC Name4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1nc(-c2ncn[nH]2)nc(F)c1F
InChIInChI=1S/C6H2F3N5/c7-2-3(8)12-6(13-4(2)9)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyBRMSWDKYBQKQAE-UHFFFAOYSA-N
XLogP0.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 164652184) is 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Fc1nc(-c2ncn[nH]2)nc(F)c1F.
What is the InChIKey of 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is BRMSWDKYBQKQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N5/c7-2-3(8)12-6(13-4(2)9)5-10-1-11-14-5/h1H,(H,10,11,14).
What are the key properties of 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 201.11 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 164652184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).