3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one

C16H15ClN6O3 — CID 5310548

IUPAC3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCOCC1
InChIInChI=1S/C16H15ClN6O3/c17-11-2-1-3-12(8-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-4-6-26-7-5-21/h1-3,8,10H,4-7,9H2
InChIKeyXHQZRRULQRSSKD-UHFFFAOYSA-N
MW374.79 g/mol
LogP0.49
Rot. Bonds3

About 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one

3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310548) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310548
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC Name3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCOCC1
InChIInChI=1S/C16H15ClN6O3/c17-11-2-1-3-12(8-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-4-6-26-7-5-21/h1-3,8,10H,4-7,9H2
InChIKeyXHQZRRULQRSSKD-UHFFFAOYSA-N
XLogP0.49
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one (CID 5310548) is 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCOCC1.
What is the InChIKey of 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XHQZRRULQRSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c17-11-2-1-3-12(8-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-4-6-26-7-5-21/h1-3,8,10H,4-7,9H2.
What are the key properties of 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 374.79 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).