N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

C13H17N5O2S — CID 135594400

IUPACN-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESC[C@H]1C[C@@H](c2ccccc2)n2nc(NS(C)(=O)=O)nc2N1
InChIInChI=1S/C13H17N5O2S/c1-9-8-11(10-6-4-3-5-7-10)18-13(14-9)15-12(16-18)17-21(2,19)20/h3-7,9,11H,8H2,1-2H3,(H2,14,15,16,17)/t9-,11-/m0/s1
InChIKeyBTBPSPJYTFUGLY-ONGXEEELSA-N
MW307.38 g/mol
LogP1.44
Rot. Bonds3

About N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 135594400) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID135594400
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESC[C@H]1C[C@@H](c2ccccc2)n2nc(NS(C)(=O)=O)nc2N1
InChIInChI=1S/C13H17N5O2S/c1-9-8-11(10-6-4-3-5-7-10)18-13(14-9)15-12(16-18)17-21(2,19)20/h3-7,9,11H,8H2,1-2H3,(H2,14,15,16,17)/t9-,11-/m0/s1
InChIKeyBTBPSPJYTFUGLY-ONGXEEELSA-N
XLogP1.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (CID 135594400) is N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is C[C@H]1C[C@@H](c2ccccc2)n2nc(NS(C)(=O)=O)nc2N1.
What is the InChIKey of N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is BTBPSPJYTFUGLY-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9-8-11(10-6-4-3-5-7-10)18-13(14-9)15-12(16-18)17-21(2,19)20/h3-7,9,11H,8H2,1-2H3,(H2,14,15,16,17)/t9-,11-/m0/s1.
What are the key properties of N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 307.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 135594400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).