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

C21H19N5O2S — CID 122164626

IUPAC2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
SMILESCOc1ccccc1-n1cc(CSc2nc(-c3ccccc3)cc(=O)n2C)nn1
InChIInChI=1S/C21H19N5O2S/c1-25-20(27)12-17(15-8-4-3-5-9-15)22-21(25)29-14-16-13-26(24-23-16)18-10-6-7-11-19(18)28-2/h3-13H,14H2,1-2H3
InChIKeyUAYAGTICKJOEMT-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.33
Rot. Bonds6

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

2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one (PubChem CID 122164626) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
PubChem CID122164626
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
SMILESCOc1ccccc1-n1cc(CSc2nc(-c3ccccc3)cc(=O)n2C)nn1
InChIInChI=1S/C21H19N5O2S/c1-25-20(27)12-17(15-8-4-3-5-9-15)22-21(25)29-14-16-13-26(24-23-16)18-10-6-7-11-19(18)28-2/h3-13H,14H2,1-2H3
InChIKeyUAYAGTICKJOEMT-UHFFFAOYSA-N
XLogP3.33
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrimidin-4-one-1,2,3-triazole conjugate, 3h
CID 122164625
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-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 177378077
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-[2-(2-methoxyphenyl)imino-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 17550221
3-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-1-[2-(2-methoxyphenyl)imino-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 72037684
(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8867296
(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966417
7-[[1-(2-Methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16289748
2-((6-benzyl-2-ethyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 20937519
2-[[1-(2-Methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 24485017

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one (CID 122164626) is 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one is COc1ccccc1-n1cc(CSc2nc(-c3ccccc3)cc(=O)n2C)nn1.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The InChIKey is UAYAGTICKJOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-25-20(27)12-17(15-8-4-3-5-9-15)22-21(25)29-14-16-13-26(24-23-16)18-10-6-7-11-19(18)28-2/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one has a molecular weight of 405.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 122164626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).