6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H9ClN4O — CID 53338871

IUPAC6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2ccccc2)c(Cl)nc2nc[nH]n12
InChIInChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
InChIKeyMQEBPOLOTAZMKF-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.66
Rot. Bonds2

About 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53338871) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53338871
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2ccccc2)c(Cl)nc2nc[nH]n12
InChIInChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
InChIKeyMQEBPOLOTAZMKF-UHFFFAOYSA-N
XLogP1.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-7-Hydroxy-6-(Phenylmethyl)pyrazolo[1,5-A]pyrimidine-3-Carbonitrile
CID 53338872
2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155562719
2-amino-6-[(3-chlorophenyl)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389636
2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389637
2-amino-6-[(3-chlorophenyl)methyl]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389641
6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389660
2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389710
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389845
2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389980
5-methyl-6-[(E)-3-phenyl-2-propenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1474418
6-benzyl-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1830568
6-benzyl-7-chloro-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
CID 118723232

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53338871) is 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cc2ccccc2)c(Cl)nc2nc[nH]n12.
What is the InChIKey of 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MQEBPOLOTAZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16).
What are the key properties of 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 260.68 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53338871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).