6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H14ClF4N5O — CID 58128384

IUPAC6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N[C@@H](C)c2ccc(OC(F)(F)C(F)F)cc2)c1Cl
InChIInChI=1S/C16H14ClF4N5O/c1-8(10-3-5-11(6-4-10)27-16(20,21)14(18)19)24-13-12(17)9(2)25-15-22-7-23-26(13)15/h3-8,14,24H,1-2H3/t8-/m0/s1
InChIKeyTXDAJYDTLHIEDI-QMMMGPOBSA-N
MW403.77 g/mol
LogP4.50
Rot. Bonds6

About 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58128384) has the molecular formula C16H14ClF4N5O and a molecular weight of 403.77 g/mol. Its IUPAC name is 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID58128384
Molecular FormulaC16H14ClF4N5O
Molecular Weight403.77 g/mol
Exact Mass403.08
IUPAC Name6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N[C@@H](C)c2ccc(OC(F)(F)C(F)F)cc2)c1Cl
InChIInChI=1S/C16H14ClF4N5O/c1-8(10-3-5-11(6-4-10)27-16(20,21)14(18)19)24-13-12(17)9(2)25-15-22-7-23-26(13)15/h3-8,14,24H,1-2H3/t8-/m0/s1
InChIKeyTXDAJYDTLHIEDI-QMMMGPOBSA-N
XLogP4.50
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 58128384) is 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(N[C@@H](C)c2ccc(OC(F)(F)C(F)F)cc2)c1Cl.
What is the InChIKey of 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is TXDAJYDTLHIEDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14ClF4N5O/c1-8(10-3-5-11(6-4-10)27-16(20,21)14(18)19)24-13-12(17)9(2)25-15-22-7-23-26(13)15/h3-8,14,24H,1-2H3/t8-/m0/s1.
What are the key properties of 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 403.77 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58128384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).