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

C18H14ClN5O — CID 23613928

IUPAC5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccc(Cl)cc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
InChIKeyWFVVVUVTAKJMMN-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.35
Rot. Bonds4

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

5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23613928) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23613928
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccc(Cl)cc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
InChIKeyWFVVVUVTAKJMMN-UHFFFAOYSA-N
XLogP3.35
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23613928) is 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNc2ccc(Cl)cc2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WFVVVUVTAKJMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23).
What are the key properties of 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 351.80 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloroanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23613928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).