6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine

C8H12ClF3N6 — CID 118190556

IUPAC6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCNCCC(F)(F)F)nnc1Cl
InChIInChI=1S/C8H12ClF3N6/c9-5-6(13)16-7(18-17-5)15-4-3-14-2-1-8(10,11)12/h14H,1-4H2,(H3,13,15,16,18)
InChIKeyZXYDOYZLKUTBDN-UHFFFAOYSA-N
MW284.67 g/mol
LogP1.06
Rot. Bonds6

About 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine

6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118190556) has the molecular formula C8H12ClF3N6 and a molecular weight of 284.67 g/mol. Its IUPAC name is 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118190556
Molecular FormulaC8H12ClF3N6
Molecular Weight284.67 g/mol
Exact Mass284.08
IUPAC Name6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCNCCC(F)(F)F)nnc1Cl
InChIInChI=1S/C8H12ClF3N6/c9-5-6(13)16-7(18-17-5)15-4-3-14-2-1-8(10,11)12/h14H,1-4H2,(H3,13,15,16,18)
InChIKeyZXYDOYZLKUTBDN-UHFFFAOYSA-N
XLogP1.06
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 118190440
(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 118190469
(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)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 123794529
3,6-dichloro-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-triazin-5-amine
CID 81035201
3,6-dichloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81035504
3,6-dichloro-N-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036095
3,6-dichloro-N-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036135
3,6-dichloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036533
3,6-dichloro-N-propyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036745

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine (CID 118190556) is 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine is Nc1nc(NCCNCCC(F)(F)F)nnc1Cl.
What is the InChIKey of 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ZXYDOYZLKUTBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF3N6/c9-5-6(13)16-7(18-17-5)15-4-3-14-2-1-8(10,11)12/h14H,1-4H2,(H3,13,15,16,18).
What are the key properties of 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine?
6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 284.67 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-N-[2-(3,3,3-trifluoropropylamino)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118190556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).