2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one

C20H26N6O — CID 46045135

IUPAC2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3ccccc3c3nnc(C(C)C)n23)CC1
InChIInChI=1S/C20H26N6O/c1-13(2)17-22-23-18-15-7-5-6-8-16(15)21-20(26(17)18)25-11-9-24(10-12-25)19(27)14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXFGXCEHNWBAOLY-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.71
Rot. Bonds3

About 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one

2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 46045135) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
PubChem CID46045135
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3ccccc3c3nnc(C(C)C)n23)CC1
InChIInChI=1S/C20H26N6O/c1-13(2)17-22-23-18-15-7-5-6-8-16(15)21-20(26(17)18)25-11-9-24(10-12-25)19(27)14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXFGXCEHNWBAOLY-UHFFFAOYSA-N
XLogP2.71
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one (CID 46045135) is 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(c2nc3ccccc3c3nnc(C(C)C)n23)CC1.
What is the InChIKey of 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XFGXCEHNWBAOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13(2)17-22-23-18-15-7-5-6-8-16(15)21-20(26(17)18)25-11-9-24(10-12-25)19(27)14(3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46045135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).