3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine

C10H12Cl2F3N5 — CID 106192709

IUPAC3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine
SMILESFC(F)(F)CN1CCC(CNc2nc(Cl)nnc2Cl)C1
InChIInChI=1S/C10H12Cl2F3N5/c11-7-8(17-9(12)19-18-7)16-3-6-1-2-20(4-6)5-10(13,14)15/h6H,1-5H2,(H,16,17,19)
InChIKeyVRWLYHIZRYGQNP-UHFFFAOYSA-N
MW330.14 g/mol
LogP2.47
Rot. Bonds4

About 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine

3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine (PubChem CID 106192709) has the molecular formula C10H12Cl2F3N5 and a molecular weight of 330.14 g/mol. Its IUPAC name is 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine
PubChem CID106192709
Molecular FormulaC10H12Cl2F3N5
Molecular Weight330.14 g/mol
Exact Mass329.04
IUPAC Name3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine
SMILESFC(F)(F)CN1CCC(CNc2nc(Cl)nnc2Cl)C1
InChIInChI=1S/C10H12Cl2F3N5/c11-7-8(17-9(12)19-18-7)16-3-6-1-2-20(4-6)5-10(13,14)15/h6H,1-5H2,(H,16,17,19)
InChIKeyVRWLYHIZRYGQNP-UHFFFAOYSA-N
XLogP2.47
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine (CID 106192709) is 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine is FC(F)(F)CN1CCC(CNc2nc(Cl)nnc2Cl)C1.
What is the InChIKey of 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine?
The InChIKey is VRWLYHIZRYGQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2F3N5/c11-7-8(17-9(12)19-18-7)16-3-6-1-2-20(4-6)5-10(13,14)15/h6H,1-5H2,(H,16,17,19).
What are the key properties of 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine has a molecular weight of 330.14 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 106192709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).