1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone

C24H26N8O — CID 162672788

IUPAC1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone
SMILESO=C(Cn1cc(CNc2ncnc3ccccc23)nn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N8O/c33-23(31-12-10-30(11-13-31)15-19-6-2-1-3-7-19)17-32-16-20(28-29-32)14-25-24-21-8-4-5-9-22(21)26-18-27-24/h1-9,16,18H,10-15,17H2,(H,25,26,27)
InChIKeyIXQAHRJHYMCQAT-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.18
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone (PubChem CID 162672788) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone
PubChem CID162672788
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone
SMILESO=C(Cn1cc(CNc2ncnc3ccccc23)nn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N8O/c33-23(31-12-10-30(11-13-31)15-19-6-2-1-3-7-19)17-32-16-20(28-29-32)14-25-24-21-8-4-5-9-22(21)26-18-27-24/h1-9,16,18H,10-15,17H2,(H,25,26,27)
InChIKeyIXQAHRJHYMCQAT-UHFFFAOYSA-N
XLogP2.18
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone (CID 162672788) is 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone is O=C(Cn1cc(CNc2ncnc3ccccc23)nn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone?
The InChIKey is IXQAHRJHYMCQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c33-23(31-12-10-30(11-13-31)15-19-6-2-1-3-7-19)17-32-16-20(28-29-32)14-25-24-21-8-4-5-9-22(21)26-18-27-24/h1-9,16,18H,10-15,17H2,(H,25,26,27).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone has a molecular weight of 442.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 162672788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).