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

C21H16Cl2N4O2 — CID 58448376

IUPAC6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cl)c(COc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C21H16Cl2N4O2/c22-14-7-4-8-16(17(14)12-9-10-12)29-11-15-18(23)20(28)27-21(24-15)25-19(26-27)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,24,25,26)
InChIKeyHGXDDSUVIVWHNN-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.85
Rot. Bonds5

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

6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448376) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448376
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cl)c(COc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C21H16Cl2N4O2/c22-14-7-4-8-16(17(14)12-9-10-12)29-11-15-18(23)20(28)27-21(24-15)25-19(26-27)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,24,25,26)
InChIKeyHGXDDSUVIVWHNN-UHFFFAOYSA-N
XLogP4.85
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448376) is 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cl)c(COc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HGXDDSUVIVWHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c22-14-7-4-8-16(17(14)12-9-10-12)29-11-15-18(23)20(28)27-21(24-15)25-19(26-27)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,24,25,26).
What are the key properties of 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 427.29 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).