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

C21H18ClN5O — CID 155553498

IUPAC5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C21H18ClN5O/c22-16-7-4-8-17(19(16)13-9-10-13)23-12-15-11-18(28)27-21(24-15)25-20(26-27)14-5-2-1-3-6-14/h1-8,11,13,23H,9-10,12H2,(H,24,25,26)
InChIKeySZPIRHWKFHZARV-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.23
Rot. Bonds5

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

5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155553498) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155553498
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C21H18ClN5O/c22-16-7-4-8-17(19(16)13-9-10-13)23-12-15-11-18(28)27-21(24-15)25-20(26-27)14-5-2-1-3-6-14/h1-8,11,13,23H,9-10,12H2,(H,24,25,26)
InChIKeySZPIRHWKFHZARV-UHFFFAOYSA-N
XLogP4.23
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155553498) is 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SZPIRHWKFHZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-16-7-4-8-17(19(16)13-9-10-13)23-12-15-11-18(28)27-21(24-15)25-20(26-27)14-5-2-1-3-6-14/h1-8,11,13,23H,9-10,12H2,(H,24,25,26).
What are the key properties of 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 391.86 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155553498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).