2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H20N6O4S — CID 4096593

IUPAC2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N6O4S/c1-32-17-9-7-16(8-10-17)28-18(11-15-12-19(29)25-21(31)24-15)26-27-22(28)33-13-20(30)23-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,23,30)(H2,24,25,29,31)
InChIKeyVGFXDQVVRJQOMN-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.97
Rot. Bonds8

About 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4096593) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID4096593
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N6O4S/c1-32-17-9-7-16(8-10-17)28-18(11-15-12-19(29)25-21(31)24-15)26-27-22(28)33-13-20(30)23-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,23,30)(H2,24,25,29,31)
InChIKeyVGFXDQVVRJQOMN-UHFFFAOYSA-N
XLogP1.97
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 4096593) is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is VGFXDQVVRJQOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-32-17-9-7-16(8-10-17)28-18(11-15-12-19(29)25-21(31)24-15)26-27-22(28)33-13-20(30)23-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,23,30)(H2,24,25,29,31).
What are the key properties of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 464.51 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4096593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).