methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C25H26N4O2S — CID 57464227

IUPACmethyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C25H26N4O2S/c1-5-28-23(20-12-14-22(15-13-20)29-17(2)6-7-18(29)3)26-27-25(28)32-16-19-8-10-21(11-9-19)24(30)31-4/h6-15H,5,16H2,1-4H3
InChIKeyFWBBMKQKFJQKIC-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.45
Rot. Bonds7

About methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 57464227) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID57464227
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Namemethyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C25H26N4O2S/c1-5-28-23(20-12-14-22(15-13-20)29-17(2)6-7-18(29)3)26-27-25(28)32-16-19-8-10-21(11-9-19)24(30)31-4/h6-15H,5,16H2,1-4H3
InChIKeyFWBBMKQKFJQKIC-UHFFFAOYSA-N
XLogP5.45
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate 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 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
methyl 4-[[4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464260
methyl 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2573651
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464228
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708382
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
methyl 4-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013714
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 57464227) is methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is FWBBMKQKFJQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-5-28-23(20-12-14-22(15-13-20)29-17(2)6-7-18(29)3)26-27-25(28)32-16-19-8-10-21(11-9-19)24(30)31-4/h6-15H,5,16H2,1-4H3.
What are the key properties of methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 446.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 57464227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).