3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one

C14H15N5O — CID 135421631

IUPAC3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15N5O/c1-2-6-11-15-13-12(14(20)16-11)17-18-19(13)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,15,16,20)
InChIKeyFXSGFGQPWZSMRU-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.52
Rot. Bonds4

About 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135421631) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135421631
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15N5O/c1-2-6-11-15-13-12(14(20)16-11)17-18-19(13)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,15,16,20)
InChIKeyFXSGFGQPWZSMRU-UHFFFAOYSA-N
XLogP1.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135421631) is 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one is CCCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FXSGFGQPWZSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-2-6-11-15-13-12(14(20)16-11)17-18-19(13)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,15,16,20).
What are the key properties of 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 269.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135421631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).