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

C19H21N5O4S — CID 3448460

IUPACmethyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C
InChIInChI=1S/C19H21N5O4S/c1-10-5-6-11(2)14(7-10)24-15(8-13-9-16(25)21-18(27)20-13)22-23-19(24)29-12(3)17(26)28-4/h5-7,9,12H,8H2,1-4H3,(H2,20,21,25,27)
InChIKeyOGOVIHXJQZLDQR-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.51
Rot. Bonds6

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

methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 3448460) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID3448460
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Namemethyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C
InChIInChI=1S/C19H21N5O4S/c1-10-5-6-11(2)14(7-10)24-15(8-13-9-16(25)21-18(27)20-13)22-23-19(24)29-12(3)17(26)28-4/h5-7,9,12H,8H2,1-4H3,(H2,20,21,25,27)
InChIKeyOGOVIHXJQZLDQR-UHFFFAOYSA-N
XLogP1.51
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
N-(2,3-dimethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206747
N-carbamoyl-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081638
6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3236094
6-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3236711
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3242357
2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 3367903
ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3564850
6-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4148196
6-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4414654
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
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4606416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of 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) is methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C.
What is the InChIKey of methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is OGOVIHXJQZLDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-10-5-6-11(2)14(7-10)24-15(8-13-9-16(25)21-18(27)20-13)22-23-19(24)29-12(3)17(26)28-4/h5-7,9,12H,8H2,1-4H3,(H2,20,21,25,27).
What are the key properties of methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 415.48 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 3448460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).