7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C16H18FN5O — CID 53201572

IUPAC7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(CC(C)C)c(=O)n12
InChIInChI=1S/C16H18FN5O/c1-10(2)9-21-16(23)22-11(3)8-14(19-15(22)20-21)18-13-6-4-12(17)5-7-13/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKeyVRRSKNYNVSDMFV-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.74
Rot. Bonds4

About 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201572) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201572
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(CC(C)C)c(=O)n12
InChIInChI=1S/C16H18FN5O/c1-10(2)9-21-16(23)22-11(3)8-14(19-15(22)20-21)18-13-6-4-12(17)5-7-13/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKeyVRRSKNYNVSDMFV-UHFFFAOYSA-N
XLogP2.74
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-N'-[2-(2-methyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]urea
CID 2813976
2-(Cyclopropylmethyl)-4-(2-fluorophenyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3433313
2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254621
2-(4-Fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 2800797
5-[(Z)-[7-cyclopropylimino-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1H-imidazol-2-one
CID 136484513
2-[4-(4-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 1482011
2-[4-(2-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3846659
4-Amino-5-butyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-6-one
CID 15698869
2-[4-(3-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 4269177
1-[4-(3-Anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine
CID 12850810
4-Amino-1-(2-fluorophenyl)-5-methylpyrazolo[3,4-d]pyrimidin-6-one
CID 15698856
4-Amino-1-(3-fluorophenyl)-5-methylpyrazolo[3,4-d]pyrimidin-6-one
CID 15698857

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201572) is 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1cc(Nc2ccc(F)cc2)nc2nn(CC(C)C)c(=O)n12.
What is the InChIKey of 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is VRRSKNYNVSDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-10(2)9-21-16(23)22-11(3)8-14(19-15(22)20-21)18-13-6-4-12(17)5-7-13/h4-8,10H,9H2,1-3H3,(H,18,19,20).
What are the key properties of 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 315.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).