3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine

C11H7Cl2F3N4 — CID 81035357

IUPAC3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
SMILESCc1ccc(Nc2nc(Cl)nnc2Cl)cc1C(F)(F)F
InChIInChI=1S/C11H7Cl2F3N4/c1-5-2-3-6(4-7(5)11(14,15)16)17-9-8(12)19-20-10(13)18-9/h2-4H,1H3,(H,17,18,20)
InChIKeyFVRBKRMVDOOPGX-UHFFFAOYSA-N
MW323.11 g/mol
LogP4.25
Rot. Bonds2

About 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine

3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine (PubChem CID 81035357) has the molecular formula C11H7Cl2F3N4 and a molecular weight of 323.11 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
PubChem CID81035357
Molecular FormulaC11H7Cl2F3N4
Molecular Weight323.11 g/mol
Exact Mass322.00
IUPAC Name3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
SMILESCc1ccc(Nc2nc(Cl)nnc2Cl)cc1C(F)(F)F
InChIInChI=1S/C11H7Cl2F3N4/c1-5-2-3-6(4-7(5)11(14,15)16)17-9-8(12)19-20-10(13)18-9/h2-4H,1H3,(H,17,18,20)
InChIKeyFVRBKRMVDOOPGX-UHFFFAOYSA-N
XLogP4.25
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine (CID 81035357) is 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine is Cc1ccc(Nc2nc(Cl)nnc2Cl)cc1C(F)(F)F.
What is the InChIKey of 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
The InChIKey is FVRBKRMVDOOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N4/c1-5-2-3-6(4-7(5)11(14,15)16)17-9-8(12)19-20-10(13)18-9/h2-4H,1H3,(H,17,18,20).
What are the key properties of 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine has a molecular weight of 323.11 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 81035357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).