N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C11H9F3N6S — CID 99802721

IUPACN-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1cncs1
InChIInChI=1S/C11H9F3N6S/c1-6(7-3-15-5-21-7)18-9-2-8(11(12,13)14)19-10-16-4-17-20(9)10/h2-6,18H,1H3/t6-/m0/s1
InChIKeyLOUVONVOLBXKJD-LURJTMIESA-N
MW314.30 g/mol
LogP2.77
Rot. Bonds3

About N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 99802721) has the molecular formula C11H9F3N6S and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID99802721
Molecular FormulaC11H9F3N6S
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC NameN-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1cncs1
InChIInChI=1S/C11H9F3N6S/c1-6(7-3-15-5-21-7)18-9-2-8(11(12,13)14)19-10-16-4-17-20(9)10/h2-6,18H,1H3/t6-/m0/s1
InChIKeyLOUVONVOLBXKJD-LURJTMIESA-N
XLogP2.77
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 99802721) is N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1cncs1.
What is the InChIKey of N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LOUVONVOLBXKJD-LURJTMIESA-N. The full InChI is InChI=1S/C11H9F3N6S/c1-6(7-3-15-5-21-7)18-9-2-8(11(12,13)14)19-10-16-4-17-20(9)10/h2-6,18H,1H3/t6-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 314.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 99802721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).