[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone

C17H18N6O — CID 53202521

IUPAC[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc2nncn12
InChIInChI=1S/C17H18N6O/c1-13-11-15(19-17-20-18-12-23(13)17)21-7-9-22(10-8-21)16(24)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
InChIKeyLTIPWWLIFRPYAX-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.40
Rot. Bonds2

About [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone

[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 53202521) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
PubChem CID53202521
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc2nncn12
InChIInChI=1S/C17H18N6O/c1-13-11-15(19-17-20-18-12-23(13)17)21-7-9-22(10-8-21)16(24)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
InChIKeyLTIPWWLIFRPYAX-UHFFFAOYSA-N
XLogP1.40
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202519
(4-methylphenyl)-[4-(5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202857
[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 53202640
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 53202635
(3-methylthiophen-2-yl)-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202706
2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202722
2-(4-benzoylpiperazin-1-yl)quinoline-4-carboxamide
CID 146039796
(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 95114511
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 53202690
6-(4-benzoylpiperazin-1-yl)-2,4-dimethylpyridine-3-carbonitrile
CID 162637403

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone (CID 53202521) is [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone is Cc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc2nncn12.
What is the InChIKey of [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is LTIPWWLIFRPYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-13-11-15(19-17-20-18-12-23(13)17)21-7-9-22(10-8-21)16(24)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 322.37 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 53202521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).