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

C19H19N3O2S — CID 42889399

IUPACmethyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-14(18(23)24-2)25-19-21-20-17(13-15-9-5-3-6-10-15)22(19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3
InChIKeyFAAXHBKQKSXRNM-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.51
Rot. Bonds6

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

methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 42889399) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID42889399
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Namemethyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-14(18(23)24-2)25-19-21-20-17(13-15-9-5-3-6-10-15)22(19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3
InChIKeyFAAXHBKQKSXRNM-UHFFFAOYSA-N
XLogP3.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-benzyl-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 (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808
(2S)-2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257150
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
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
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 78374475
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
methyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1163882
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 46695531
(2R)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 40990824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 42889399) is methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is FAAXHBKQKSXRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14(18(23)24-2)25-19-21-20-17(13-15-9-5-3-6-10-15)22(19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3.
What are the key properties of methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 353.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 42889399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).