3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

C12H11N5O — CID 2148143

IUPAC3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCc1cc(=O)n2c(Nc3ccccc3)n[nH]c2n1
InChIInChI=1S/C12H11N5O/c1-8-7-10(18)17-11(13-8)15-16-12(17)14-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)(H,14,16)
InChIKeyXBQOLVXZERBBHY-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.47
Rot. Bonds2

About 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (PubChem CID 2148143) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
PubChem CID2148143
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCc1cc(=O)n2c(Nc3ccccc3)n[nH]c2n1
InChIInChI=1S/C12H11N5O/c1-8-7-10(18)17-11(13-8)15-16-12(17)14-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)(H,14,16)
InChIKeyXBQOLVXZERBBHY-UHFFFAOYSA-N
XLogP1.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Methylanilino)-4-pyrimidinol
CID 824717
N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215
2-{[4-(dimethylamino)phenyl]amino}-6-methyl-4(3H)-pyrimidinone
CID 135459603
2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23724081
N-(1-phenyl-5-thioxo-1,2,4-triazolin-3-yl)acetamide
CID 679158
2-[(3-fluorophenyl)amino]-6-methylpyrimidin-4(3H)-one
CID 135459606
1-(4-fluorophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135452283
N''-(4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-yl)-N-phenylguanidine
CID 135521508
2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135567364
2-(4-Oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-phenylguanidine
CID 135441038
2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
CID 135497560

Frequently Asked Questions

What is the IUPAC name of 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The IUPAC name of 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (CID 2148143) is 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.
What is the SMILES notation for 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The canonical SMILES for 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is Cc1cc(=O)n2c(Nc3ccccc3)n[nH]c2n1.
What is the InChIKey of 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The InChIKey is XBQOLVXZERBBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-8-7-10(18)17-11(13-8)15-16-12(17)14-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)(H,14,16).
What are the key properties of 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one has a molecular weight of 241.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is sourced from PubChem (CID 2148143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).