(7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C11H10ClN5O — CID 1392449

IUPAC(7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESNc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C11H10ClN5O/c12-7-3-1-6(2-4-7)8-5-9(18)14-11-15-10(13)16-17(8)11/h1-4,8H,5H2,(H3,13,14,15,16,18)/t8-/m0/s1
InChIKeyZKUGLZGYVDPXRV-QMMMGPOBSA-N
MW263.69 g/mol
LogP1.45
Rot. Bonds1

About (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 1392449) has the molecular formula C11H10ClN5O and a molecular weight of 263.69 g/mol. Its IUPAC name is (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID1392449
Molecular FormulaC11H10ClN5O
Molecular Weight263.69 g/mol
Exact Mass263.06
IUPAC Name(7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESNc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C11H10ClN5O/c12-7-3-1-6(2-4-7)8-5-9(18)14-11-15-10(13)16-17(8)11/h1-4,8H,5H2,(H3,13,14,15,16,18)/t8-/m0/s1
InChIKeyZKUGLZGYVDPXRV-QMMMGPOBSA-N
XLogP1.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 1392449) is (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ZKUGLZGYVDPXRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClN5O/c12-7-3-1-6(2-4-7)8-5-9(18)14-11-15-10(13)16-17(8)11/h1-4,8H,5H2,(H3,13,14,15,16,18)/t8-/m0/s1.
What are the key properties of (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 263.69 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-amino-7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 1392449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).