6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H10ClN5O — CID 67418426

IUPAC6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cncc(Cl)c2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C15H10ClN5O/c16-11-4-9(6-17-7-11)5-12-13(10-2-1-3-10)20-15-18-8-19-21(15)14(12)22/h1-4,6-8H,5H2,(H,18,19,20)
InChIKeyIVRXQUNJMOTBMO-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.01
Rot. Bonds3

About 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 67418426) has the molecular formula C15H10ClN5O and a molecular weight of 311.73 g/mol. Its IUPAC name is 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID67418426
Molecular FormulaC15H10ClN5O
Molecular Weight311.73 g/mol
Exact Mass311.06
IUPAC Name6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cncc(Cl)c2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C15H10ClN5O/c16-11-4-9(6-17-7-11)5-12-13(10-2-1-3-10)20-15-18-8-19-21(15)14(12)22/h1-4,6-8H,5H2,(H,18,19,20)
InChIKeyIVRXQUNJMOTBMO-UHFFFAOYSA-N
XLogP2.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 67418426) is 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cc2cncc(Cl)c2)c(C2=CC=C2)nc2nc[nH]n12.
What is the InChIKey of 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IVRXQUNJMOTBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O/c16-11-4-9(6-17-7-11)5-12-13(10-2-1-3-10)20-15-18-8-19-21(15)14(12)22/h1-4,6-8H,5H2,(H,18,19,20).
What are the key properties of 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 311.73 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-3-pyridinyl)methyl]-5-(cyclobutadienyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67418426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).