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

C18H20N6O — CID 53202519

IUPAC(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1
InChIInChI=1S/C18H20N6O/c1-13-3-5-15(6-4-13)17(25)23-9-7-22(8-10-23)16-11-14(2)24-12-19-21-18(24)20-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKNXZAXAZJNONAR-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.70
Rot. Bonds2

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

(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 53202519) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID53202519
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1
InChIInChI=1S/C18H20N6O/c1-13-3-5-15(6-4-13)17(25)23-9-7-22(8-10-23)16-11-14(2)24-12-19-21-18(24)20-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKNXZAXAZJNONAR-UHFFFAOYSA-N
XLogP1.70
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
CID 53202521
(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
(4-methylphenyl)-[4-([1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl)piperazin-1-yl]methanone
CID 127043362
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 133409488
(4-methylphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060278
[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
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
(4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371264
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 53202519) is (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is KNXZAXAZJNONAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-3-5-15(6-4-13)17(25)23-9-7-22(8-10-23)16-11-14(2)24-12-19-21-18(24)20-16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).