6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H16ClN5O2 — CID 53390061

IUPAC6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cccc(Cl)c2)c(N2CCC(O)C2)nc2nc[nH]n12
InChIInChI=1S/C16H16ClN5O2/c17-11-3-1-2-10(6-11)7-13-14(21-5-4-12(23)8-21)20-16-18-9-19-22(16)15(13)24/h1-3,6,9,12,23H,4-5,7-8H2,(H,18,19,20)
InChIKeyIBNACQQGGKOSEY-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.23
Rot. Bonds3

About 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53390061) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53390061
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cccc(Cl)c2)c(N2CCC(O)C2)nc2nc[nH]n12
InChIInChI=1S/C16H16ClN5O2/c17-11-3-1-2-10(6-11)7-13-14(21-5-4-12(23)8-21)20-16-18-9-19-22(16)15(13)24/h1-3,6,9,12,23H,4-5,7-8H2,(H,18,19,20)
InChIKeyIBNACQQGGKOSEY-UHFFFAOYSA-N
XLogP1.23
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53390061) is 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cc2cccc(Cl)c2)c(N2CCC(O)C2)nc2nc[nH]n12.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IBNACQQGGKOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c17-11-3-1-2-10(6-11)7-13-14(21-5-4-12(23)8-21)20-16-18-9-19-22(16)15(13)24/h1-3,6,9,12,23H,4-5,7-8H2,(H,18,19,20).
What are the key properties of 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 345.79 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-5-(3-hydroxypyrrolidin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53390061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).