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

C22H22ClN5O — CID 53044330

IUPAC2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C22H22ClN5O/c1-22(2,3)15-6-4-14(5-7-15)20-26-21-25-18(12-19(29)28(21)27-20)13-24-17-10-8-16(23)9-11-17/h4-12,24H,13H2,1-3H3,(H,25,26,27)
InChIKeyYMJYMGOUPOMQFL-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.65
Rot. Bonds4

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

2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044330) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53044330
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C22H22ClN5O/c1-22(2,3)15-6-4-14(5-7-15)20-26-21-25-18(12-19(29)28(21)27-20)13-24-17-10-8-16(23)9-11-17/h4-12,24H,13H2,1-3H3,(H,25,26,27)
InChIKeyYMJYMGOUPOMQFL-UHFFFAOYSA-N
XLogP4.65
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044330) is 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YMJYMGOUPOMQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-22(2,3)15-6-4-14(5-7-15)20-26-21-25-18(12-19(29)28(21)27-20)13-24-17-10-8-16(23)9-11-17/h4-12,24H,13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.91 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(4-chloroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).