7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C22H30N6 — CID 46096770

IUPAC7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1cc(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C22H30N6/c1-5-19-14-20(28-21(25-19)23-16-24-28)27-12-10-26(11-13-27)15-17-6-8-18(9-7-17)22(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyRODLWWRCZSJXJE-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.31
Rot. Bonds4

About 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46096770) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46096770
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1cc(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C22H30N6/c1-5-19-14-20(28-21(25-19)23-16-24-28)27-12-10-26(11-13-27)15-17-6-8-18(9-7-17)22(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyRODLWWRCZSJXJE-UHFFFAOYSA-N
XLogP3.31
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46096770) is 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1cc(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)n2ncnc2n1.
What is the InChIKey of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RODLWWRCZSJXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-5-19-14-20(28-21(25-19)23-16-24-28)27-12-10-26(11-13-27)15-17-6-8-18(9-7-17)22(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3.
What are the key properties of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 378.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46096770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).