3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine

C7H7Cl2F3N4O — CID 81036157

IUPAC3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine
SMILESFC(F)(F)COCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H7Cl2F3N4O/c8-4-5(14-6(9)16-15-4)13-1-2-17-3-7(10,11)12/h1-3H2,(H,13,14,16)
InChIKeySXHPVEDGYAQBQQ-UHFFFAOYSA-N
MW291.06 g/mol
LogP2.17
Rot. Bonds5

About 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine

3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine (PubChem CID 81036157) has the molecular formula C7H7Cl2F3N4O and a molecular weight of 291.06 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine
PubChem CID81036157
Molecular FormulaC7H7Cl2F3N4O
Molecular Weight291.06 g/mol
Exact Mass289.99
IUPAC Name3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine
SMILESFC(F)(F)COCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H7Cl2F3N4O/c8-4-5(14-6(9)16-15-4)13-1-2-17-3-7(10,11)12/h1-3H2,(H,13,14,16)
InChIKeySXHPVEDGYAQBQQ-UHFFFAOYSA-N
XLogP2.17
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.06
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
CID 118166046
6-chloro-3-N-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
CID 118166082
6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
CID 118166166
6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
CID 118166173
6-Chloro-3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine
CID 118166188
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 118166333
3-[2-[(5-Amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 118166336
(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 118190305
(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 118190477
3-[2-[(5-Amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 123345864
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 126653269
3,6-dichloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81035504

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine (CID 81036157) is 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine is FC(F)(F)COCCNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine?
The InChIKey is SXHPVEDGYAQBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2F3N4O/c8-4-5(14-6(9)16-15-4)13-1-2-17-3-7(10,11)12/h1-3H2,(H,13,14,16).
What are the key properties of 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine has a molecular weight of 291.06 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 81036157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).