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

C25H26N6O4S — CID 3536584

IUPACN-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C25H26N6O4S/c1-4-35-19-10-8-18(9-11-19)31-21(12-17-13-22(32)28-24(34)26-17)29-30-25(31)36-14-23(33)27-20-7-5-6-15(2)16(20)3/h5-11,13H,4,12,14H2,1-3H3,(H,27,33)(H2,26,28,32,34)
InChIKeyKZMUQPJTEQGCPU-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.98
Rot. Bonds9

About 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

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 (PubChem CID 3536584) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3536584
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC NameN-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C25H26N6O4S/c1-4-35-19-10-8-18(9-11-19)31-21(12-17-13-22(32)28-24(34)26-17)29-30-25(31)36-14-23(33)27-20-7-5-6-15(2)16(20)3/h5-11,13H,4,12,14H2,1-3H3,(H,27,33)(H2,26,28,32,34)
InChIKeyKZMUQPJTEQGCPU-UHFFFAOYSA-N
XLogP2.98
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3518709
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
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
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4103231
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
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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3344390
N-(2,5-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3405425
N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4079533
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
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4229544
6-[[4-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3449927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of 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?
The InChIKey is KZMUQPJTEQGCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-4-35-19-10-8-18(9-11-19)31-21(12-17-13-22(32)28-24(34)26-17)29-30-25(31)36-14-23(33)27-20-7-5-6-15(2)16(20)3/h5-11,13H,4,12,14H2,1-3H3,(H,27,33)(H2,26,28,32,34).
What are the key properties of 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?
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 has a molecular weight of 506.59 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3536584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).