(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C25H20N4O3S — CID 23773661

IUPAC(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H20N4O3S/c1-16-26-27-25(33-2)28(16)18-13-11-17(12-14-18)24(31)32-15-23(30)29-21-9-5-3-7-19(21)20-8-4-6-10-22(20)29/h3-14H,15H2,1-2H3
InChIKeySBYWIYUPKASJQQ-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.90
Rot. Bonds5

About (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23773661) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23773661
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H20N4O3S/c1-16-26-27-25(33-2)28(16)18-13-11-17(12-14-18)24(31)32-15-23(30)29-21-9-5-3-7-19(21)20-8-4-6-10-22(20)29/h3-14H,15H2,1-2H3
InChIKeySBYWIYUPKASJQQ-UHFFFAOYSA-N
XLogP4.90
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23802801
[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859958
[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23943605
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25038462
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831438
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831780
[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23888267
[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859917
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831968
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 8949664
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635

Frequently Asked Questions

What is the IUPAC name of (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23773661) is (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is SBYWIYUPKASJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-26-27-25(33-2)28(16)18-13-11-17(12-14-18)24(31)32-15-23(30)29-21-9-5-3-7-19(21)20-8-4-6-10-22(20)29/h3-14H,15H2,1-2H3.
What are the key properties of (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 456.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23773661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).