3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one

C20H17N5O2 — CID 5310315

IUPAC3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)c1
InChIInChI=1S/C20H17N5O2/c1-27-17-11-5-10-16(13-17)25-19-18(22-23-25)20(26)24(14-21-19)12-6-9-15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3/b9-6+
InChIKeyNIPBRNCIIUHAES-RMKNXTFCSA-N
MW359.39 g/mol
LogP2.70
Rot. Bonds5

About 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one

3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310315) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310315
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)c1
InChIInChI=1S/C20H17N5O2/c1-27-17-11-5-10-16(13-17)25-19-18(22-23-25)20(26)24(14-21-19)12-6-9-15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3/b9-6+
InChIKeyNIPBRNCIIUHAES-RMKNXTFCSA-N
XLogP2.70
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methoxyphenyl)-6-(3-phenylprop-2-enyl)triazolo[4,5-d]pyrimidin-7-one
CID 6619719
3-(4-chlorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476005
6-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 3245836
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771
N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869683
N-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869685
6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780959
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
6,7-dimethoxy-3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 29148303
6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
CID 114585113
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one (CID 5310315) is 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one is COc1cccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NIPBRNCIIUHAES-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-27-17-11-5-10-16(13-17)25-19-18(22-23-25)20(26)24(14-21-19)12-6-9-15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3/b9-6+.
What are the key properties of 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 359.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).