(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone

C19H17ClN4O — CID 7337662

IUPAC(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESC[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O/c1-13-11-17(14-7-3-2-4-8-14)24-19(21-12-22-24)23(13)18(25)15-9-5-6-10-16(15)20/h2-10,12-13,17H,11H2,1H3/t13-,17+/m1/s1
InChIKeyMAGHZXGXWXWLRK-DYVFJYSZSA-N
MW352.83 g/mol
LogP3.96
Rot. Bonds2

About (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone

(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 7337662) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID7337662
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESC[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O/c1-13-11-17(14-7-3-2-4-8-14)24-19(21-12-22-24)23(13)18(25)15-9-5-6-10-16(15)20/h2-10,12-13,17H,11H2,1H3/t13-,17+/m1/s1
InChIKeyMAGHZXGXWXWLRK-DYVFJYSZSA-N
XLogP3.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone (CID 7337662) is (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone is C[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is MAGHZXGXWXWLRK-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-13-11-17(14-7-3-2-4-8-14)24-19(21-12-22-24)23(13)18(25)15-9-5-6-10-16(15)20/h2-10,12-13,17H,11H2,1H3/t13-,17+/m1/s1.
What are the key properties of (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 352.83 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 7337662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).