2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one

C22H21N5O2S — CID 122164625

IUPAC2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
SMILESCCOc1ccc(-n2cc(CSc3nc(-c4ccccc4)cc(=O)n3C)nn2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-29-19-11-9-18(10-12-19)27-14-17(24-25-27)15-30-22-23-20(13-21(28)26(22)2)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
InChIKeyVNYZSLUECRUZSK-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.72
Rot. Bonds7

About 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one

2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one (PubChem CID 122164625) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
PubChem CID122164625
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
SMILESCCOc1ccc(-n2cc(CSc3nc(-c4ccccc4)cc(=O)n3C)nn2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-29-19-11-9-18(10-12-19)27-14-17(24-25-27)15-30-22-23-20(13-21(28)26(22)2)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
InChIKeyVNYZSLUECRUZSK-UHFFFAOYSA-N
XLogP3.72
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155535482
(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155536975
Pyrimidin-4-one-1,2,3-triazole conjugate, 3i
CID 122164626
Pyrimidin-4-one-1,2,3-triazole conjugate, 3o
CID 122164632
3-(4-Methoxyphenyl)-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 145994107
2-[[1-(2-Methoxyphenyl)triazol-4-yl]methylsulfanyl]-1-methyl-4-phenyl-4,5-dihydropyrimidin-6-one
CID 156016593
(5Z)-5-[[2-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 177375973
2-ethylsulfanyl-6-(2H-triazol-4-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
CID 68027391
2-[2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethyl thiohypofluorite
CID 145504225
2-Ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
CID 157541983
2-Ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one
CID 172794593
1-[4-[[1-(2-Methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione
CID 141346328

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one (CID 122164625) is 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one is CCOc1ccc(-n2cc(CSc3nc(-c4ccccc4)cc(=O)n3C)nn2)cc1.
What is the InChIKey of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The InChIKey is VNYZSLUECRUZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-3-29-19-11-9-18(10-12-19)27-14-17(24-25-27)15-30-22-23-20(13-21(28)26(22)2)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3.
What are the key properties of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one has a molecular weight of 419.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 122164625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).