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

C17H20ClN5O — CID 91062620

IUPAC5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(CC)c1c(Cl)cccc1NCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C17H20ClN5O/c1-3-11(4-2)16-13(18)6-5-7-14(16)19-9-12-8-15(24)23-17(22-12)20-10-21-23/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyPUJRFOYIZLKLGL-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.59
Rot. Bonds6

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

5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91062620) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91062620
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(CC)c1c(Cl)cccc1NCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C17H20ClN5O/c1-3-11(4-2)16-13(18)6-5-7-14(16)19-9-12-8-15(24)23-17(22-12)20-10-21-23/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyPUJRFOYIZLKLGL-UHFFFAOYSA-N
XLogP3.59
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208041
5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 13465971
2-[(3-chlorophenyl)methylamino]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610648
5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155553498
5-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 79665484
5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 61027727
5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167925942
5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 79836702
5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 22577376
5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208119
5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53207972
5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50747438

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91062620) is 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(CC)c1c(Cl)cccc1NCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PUJRFOYIZLKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-3-11(4-2)16-13(18)6-5-7-14(16)19-9-12-8-15(24)23-17(22-12)20-10-21-23/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 345.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-pentan-3-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91062620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).