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

C21H19N5O2S — CID 122164632

IUPAC2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
SMILESCOc1ccc(-n2cc(CSc3nc(-c4ccccc4)cc(=O)n3C)nn2)cc1
InChIInChI=1S/C21H19N5O2S/c1-25-20(27)12-19(15-6-4-3-5-7-15)22-21(25)29-14-16-13-26(24-23-16)17-8-10-18(28-2)11-9-17/h3-13H,14H2,1-2H3
InChIKeyOJLZIXVXVDRDPA-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.33
Rot. Bonds6

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

2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one (PubChem CID 122164632) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
PubChem CID122164632
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one
SMILESCOc1ccc(-n2cc(CSc3nc(-c4ccccc4)cc(=O)n3C)nn2)cc1
InChIInChI=1S/C21H19N5O2S/c1-25-20(27)12-19(15-6-4-3-5-7-15)22-21(25)29-14-16-13-26(24-23-16)17-8-10-18(28-2)11-9-17/h3-13H,14H2,1-2H3
InChIKeyOJLZIXVXVDRDPA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one (CID 122164632) is 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one is COc1ccc(-n2cc(CSc3nc(-c4ccccc4)cc(=O)n3C)nn2)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
The InChIKey is OJLZIXVXVDRDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-25-20(27)12-19(15-6-4-3-5-7-15)22-21(25)29-14-16-13-26(24-23-16)17-8-10-18(28-2)11-9-17/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[1-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one?
2-[[1-(4-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-(4-methoxyphenyl)triazol-4-yl]methylsulfanyl]-3-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 122164632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).