2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C22H22ClN5 — CID 23608530

IUPAC2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)n2nc(-c3ccc(C(C)(C)C)cc3)nc2n1
InChIInChI=1S/C22H22ClN5/c1-14-13-19(25-18-11-9-17(23)10-12-18)28-21(24-14)26-20(27-28)15-5-7-16(8-6-15)22(2,3)4/h5-13,25H,1-4H3
InChIKeyMJUNTNUETZXQOY-UHFFFAOYSA-N
MW391.91 g/mol
LogP5.79
Rot. Bonds3

About 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 23608530) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID23608530
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)n2nc(-c3ccc(C(C)(C)C)cc3)nc2n1
InChIInChI=1S/C22H22ClN5/c1-14-13-19(25-18-11-9-17(23)10-12-18)28-21(24-14)26-20(27-28)15-5-7-16(8-6-15)22(2,3)4/h5-13,25H,1-4H3
InChIKeyMJUNTNUETZXQOY-UHFFFAOYSA-N
XLogP5.79
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 23608530) is 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(Cl)cc2)n2nc(-c3ccc(C(C)(C)C)cc3)nc2n1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MJUNTNUETZXQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c1-14-13-19(25-18-11-9-17(23)10-12-18)28-21(24-14)26-20(27-28)15-5-7-16(8-6-15)22(2,3)4/h5-13,25H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 391.91 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 23608530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).