ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate

C18H18ClN5O4S — CID 3564850

IUPACethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O4S/c1-3-28-16(26)10(2)29-18-23-22-14(8-12-9-15(25)21-17(27)20-12)24(18)13-6-4-11(19)5-7-13/h4-7,9-10H,3,8H2,1-2H3,(H2,20,21,25,27)
InChIKeyNVANLPJIGKGRNG-UHFFFAOYSA-N
MW435.89 g/mol
LogP1.93
Rot. Bonds7

About ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 3564850) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID3564850
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC Nameethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O4S/c1-3-28-16(26)10(2)29-18-23-22-14(8-12-9-15(25)21-17(27)20-12)24(18)13-6-4-11(19)5-7-13/h4-7,9-10H,3,8H2,1-2H3,(H2,20,21,25,27)
InChIKeyNVANLPJIGKGRNG-UHFFFAOYSA-N
XLogP1.93
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(2-Chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
CID 649426
{5-[(3-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 652528
methyl [(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1206607
2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3245720
methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3448460
6-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4148196
ethyl 2-((4-(4-chlorophenyl)-5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 4462695
6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3544434
6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4276561
N-(4-chlorophenyl)-2-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6459829
N-(4-chlorophenyl)-2-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6461310
{5-[(4-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 649432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 3564850) is ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is NVANLPJIGKGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-3-28-16(26)10(2)29-18-23-22-14(8-12-9-15(25)21-17(27)20-12)24(18)13-6-4-11(19)5-7-13/h4-7,9-10H,3,8H2,1-2H3,(H2,20,21,25,27).
What are the key properties of ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 435.89 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 3564850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).