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

C17H20N5O3- — CID 135774203

IUPAC5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
SMILESC[C@H]1C[C@H](c2ccccc2)n2nc(NC(=O)CCCC(=O)[O-])nc2N1
InChIInChI=1S/C17H21N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,24,25)(H2,18,19,20,21,23)/p-1/t11-,13+/m0/s1
InChIKeyGKVNAJZHAUBRTQ-WCQYABFASA-M
MW342.38 g/mol
LogP0.93
Rot. Bonds6

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

5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate (PubChem CID 135774203) has the molecular formula C17H20N5O3- and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
PubChem CID135774203
Molecular FormulaC17H20N5O3-
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
SMILESC[C@H]1C[C@H](c2ccccc2)n2nc(NC(=O)CCCC(=O)[O-])nc2N1
InChIInChI=1S/C17H21N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,24,25)(H2,18,19,20,21,23)/p-1/t11-,13+/m0/s1
InChIKeyGKVNAJZHAUBRTQ-WCQYABFASA-M
XLogP0.93
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
The IUPAC name of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate (CID 135774203) is 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate is C[C@H]1C[C@H](c2ccccc2)n2nc(NC(=O)CCCC(=O)[O-])nc2N1.
What is the InChIKey of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
The InChIKey is GKVNAJZHAUBRTQ-WCQYABFASA-M. The full InChI is InChI=1S/C17H21N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,24,25)(H2,18,19,20,21,23)/p-1/t11-,13+/m0/s1.
What are the key properties of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate?
5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate has a molecular weight of 342.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 135774203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).