methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C17H19N5O4S — CID 78374475

IUPACmethyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(CC2CC(=O)NC(=O)N2)n1-c1ccccc1
InChIInChI=1S/C17H19N5O4S/c1-10(15(24)26-2)27-17-21-20-13(22(17)12-6-4-3-5-7-12)8-11-9-14(23)19-16(25)18-11/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23,25)
InChIKeyQVKDKQJFRZJZHR-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.06
Rot. Bonds6

About methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 78374475) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID78374475
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(CC2CC(=O)NC(=O)N2)n1-c1ccccc1
InChIInChI=1S/C17H19N5O4S/c1-10(15(24)26-2)27-17-21-20-13(22(17)12-6-4-3-5-7-12)8-11-9-14(23)19-16(25)18-11/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23,25)
InChIKeyQVKDKQJFRZJZHR-UHFFFAOYSA-N
XLogP1.06
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-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

methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 78327710
6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78372794
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 78374841
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808
methyl (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 78326167
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 78316410
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78350986
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 78374475) is methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(CC2CC(=O)NC(=O)N2)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is QVKDKQJFRZJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-10(15(24)26-2)27-17-21-20-13(22(17)12-6-4-3-5-7-12)8-11-9-14(23)19-16(25)18-11/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23,25).
What are the key properties of methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 389.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 78374475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).