6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine

C9H11ClF2N4 — CID 171763707

IUPAC6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine
SMILESCc1nc(N[C@H]2CCC(F)(F)C2)nnc1Cl
InChIInChI=1S/C9H11ClF2N4/c1-5-7(10)15-16-8(13-5)14-6-2-3-9(11,12)4-6/h6H,2-4H2,1H3,(H,13,14,16)/t6-/m0/s1
InChIKeyMGIAOVROEYBYMU-LURJTMIESA-N
MW248.66 g/mol
LogP2.43
Rot. Bonds2

About 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine

6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine (PubChem CID 171763707) has the molecular formula C9H11ClF2N4 and a molecular weight of 248.66 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine
PubChem CID171763707
Molecular FormulaC9H11ClF2N4
Molecular Weight248.66 g/mol
Exact Mass248.06
IUPAC Name6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine
SMILESCc1nc(N[C@H]2CCC(F)(F)C2)nnc1Cl
InChIInChI=1S/C9H11ClF2N4/c1-5-7(10)15-16-8(13-5)14-6-2-3-9(11,12)4-6/h6H,2-4H2,1H3,(H,13,14,16)/t6-/m0/s1
InChIKeyMGIAOVROEYBYMU-LURJTMIESA-N
XLogP2.43
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine (CID 171763707) is 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine is Cc1nc(N[C@H]2CCC(F)(F)C2)nnc1Cl.
What is the InChIKey of 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine?
The InChIKey is MGIAOVROEYBYMU-LURJTMIESA-N. The full InChI is InChI=1S/C9H11ClF2N4/c1-5-7(10)15-16-8(13-5)14-6-2-3-9(11,12)4-6/h6H,2-4H2,1H3,(H,13,14,16)/t6-/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine?
6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine has a molecular weight of 248.66 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 171763707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).