3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine

C9H10Cl2F3N5 — CID 81037814

IUPAC3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine
SMILESFC(F)(F)CN1CCN(c2nc(Cl)nnc2Cl)CC1
InChIInChI=1S/C9H10Cl2F3N5/c10-6-7(15-8(11)17-16-6)19-3-1-18(2-4-19)5-9(12,13)14/h1-5H2
InChIKeySTOOSXOCLRQPLJ-UHFFFAOYSA-N
MW316.11 g/mol
LogP1.86
Rot. Bonds2

About 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine

3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine (PubChem CID 81037814) has the molecular formula C9H10Cl2F3N5 and a molecular weight of 316.11 g/mol. Its IUPAC name is 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine
PubChem CID81037814
Molecular FormulaC9H10Cl2F3N5
Molecular Weight316.11 g/mol
Exact Mass315.03
IUPAC Name3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine
SMILESFC(F)(F)CN1CCN(c2nc(Cl)nnc2Cl)CC1
InChIInChI=1S/C9H10Cl2F3N5/c10-6-7(15-8(11)17-16-6)19-3-1-18(2-4-19)5-9(12,13)14/h1-5H2
InChIKeySTOOSXOCLRQPLJ-UHFFFAOYSA-N
XLogP1.86
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine (CID 81037814) is 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine is FC(F)(F)CN1CCN(c2nc(Cl)nnc2Cl)CC1.
What is the InChIKey of 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine?
The InChIKey is STOOSXOCLRQPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2F3N5/c10-6-7(15-8(11)17-16-6)19-3-1-18(2-4-19)5-9(12,13)14/h1-5H2.
What are the key properties of 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine?
3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine has a molecular weight of 316.11 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-triazine is sourced from PubChem (CID 81037814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).