6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H19ClN6O — CID 53389687

IUPAC6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1CCN(c2nc3nc[nH]n3c(=O)c2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClN6O/c1-22-5-7-23(8-6-22)15-14(10-12-3-2-4-13(18)9-12)16(25)24-17(21-15)19-11-20-24/h2-4,9,11H,5-8,10H2,1H3,(H,19,20,21)
InChIKeyZHZGXMVZNIXMLE-UHFFFAOYSA-N
MW358.83 g/mol
LogP1.41
Rot. Bonds3

About 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389687) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53389687
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1CCN(c2nc3nc[nH]n3c(=O)c2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClN6O/c1-22-5-7-23(8-6-22)15-14(10-12-3-2-4-13(18)9-12)16(25)24-17(21-15)19-11-20-24/h2-4,9,11H,5-8,10H2,1H3,(H,19,20,21)
InChIKeyZHZGXMVZNIXMLE-UHFFFAOYSA-N
XLogP1.41
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389687) is 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN1CCN(c2nc3nc[nH]n3c(=O)c2Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZHZGXMVZNIXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-22-5-7-23(8-6-22)15-14(10-12-3-2-4-13(18)9-12)16(25)24-17(21-15)19-11-20-24/h2-4,9,11H,5-8,10H2,1H3,(H,19,20,21).
What are the key properties of 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 358.83 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).