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

C18H22N6O — CID 46064066

IUPAC2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
SMILESCc1nnc2c3ccccc3nc(N3CCN(C(=O)C(C)C)CC3)n12
InChIInChI=1S/C18H22N6O/c1-12(2)17(25)22-8-10-23(11-9-22)18-19-15-7-5-4-6-14(15)16-21-20-13(3)24(16)18/h4-7,12H,8-11H2,1-3H3
InChIKeyAFCSWWDVGLYZPT-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.89
Rot. Bonds2

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

2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 46064066) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
PubChem CID46064066
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
SMILESCc1nnc2c3ccccc3nc(N3CCN(C(=O)C(C)C)CC3)n12
InChIInChI=1S/C18H22N6O/c1-12(2)17(25)22-8-10-23(11-9-22)18-19-15-7-5-4-6-14(15)16-21-20-13(3)24(16)18/h4-7,12H,8-11H2,1-3H3
InChIKeyAFCSWWDVGLYZPT-UHFFFAOYSA-N
XLogP1.89
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.89
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-methyl-[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-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one (CID 46064066) is 2-methyl-1-[4-(3-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one is Cc1nnc2c3ccccc3nc(N3CCN(C(=O)C(C)C)CC3)n12.
What is the InChIKey of 2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is AFCSWWDVGLYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12(2)17(25)22-8-10-23(11-9-22)18-19-15-7-5-4-6-14(15)16-21-20-13(3)24(16)18/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 338.42 g/mol, XLogP of 1.89, 2 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-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46064066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).