6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C18H21N5O3S — CID 3238954

IUPAC6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)cc1
InChIInChI=1S/C18H21N5O3S/c1-4-26-14-7-5-13(6-8-14)23-15(21-22-18(23)27-11(2)3)9-12-10-16(24)20-17(25)19-12/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,24,25)
InChIKeyJXFOMLGAXQNZDG-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.13
Rot. Bonds7

About 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3238954) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3238954
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)cc1
InChIInChI=1S/C18H21N5O3S/c1-4-26-14-7-5-13(6-8-14)23-15(21-22-18(23)27-11(2)3)9-12-10-16(24)20-17(25)19-12/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,24,25)
InChIKeyJXFOMLGAXQNZDG-UHFFFAOYSA-N
XLogP2.13
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[[5-butan-2-ylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3255750
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
6-[[4-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3449927
ethyl (2S)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41043808
6-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4050692
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 5142137
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 5194143
N-(4-bromophenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3543393
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3459327
6-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4532593
N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3536584
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3344390

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3238954) is 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)cc1.
What is the InChIKey of 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JXFOMLGAXQNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-26-14-7-5-13(6-8-14)23-15(21-22-18(23)27-11(2)3)9-12-10-16(24)20-17(25)19-12/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,24,25).
What are the key properties of 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 387.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3238954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).