5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18ClN5O — CID 91397059

IUPAC5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H18ClN5O/c1-2-13-4-3-5-14(10-13)19-24-20-23-17(11-18(27)26(20)25-19)12-22-16-8-6-15(21)7-9-16/h3-11,22H,2,12H2,1H3,(H,23,24,25)
InChIKeyATLNJPLTZPFIKN-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.91
Rot. Bonds5

About 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91397059) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91397059
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H18ClN5O/c1-2-13-4-3-5-14(10-13)19-24-20-23-17(11-18(27)26(20)25-19)12-22-16-8-6-15(21)7-9-16/h3-11,22H,2,12H2,1H3,(H,23,24,25)
InChIKeyATLNJPLTZPFIKN-UHFFFAOYSA-N
XLogP3.91
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.91
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-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91397059) is 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1cccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)c1.
What is the InChIKey of 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ATLNJPLTZPFIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-2-13-4-3-5-14(10-13)19-24-20-23-17(11-18(27)26(20)25-19)12-22-16-8-6-15(21)7-9-16/h3-11,22H,2,12H2,1H3,(H,23,24,25).
What are the key properties of 5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.85 g/mol, XLogP of 3.91, 5 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-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91397059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).