methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate

C16H18N4O3S — CID 24685390

IUPACmethyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nncn2C2CC2)c1
InChIInChI=1S/C16H18N4O3S/c1-10-3-4-11(15(22)23-2)7-13(10)18-14(21)8-24-16-19-17-9-20(16)12-5-6-12/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,18,21)
InChIKeyCFDXKMVHKLEAQS-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.44
Rot. Bonds6

About methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 24685390) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID24685390
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nncn2C2CC2)c1
InChIInChI=1S/C16H18N4O3S/c1-10-3-4-11(15(22)23-2)7-13(10)18-14(21)8-24-16-19-17-9-20(16)12-5-6-12/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,18,21)
InChIKeyCFDXKMVHKLEAQS-UHFFFAOYSA-N
XLogP2.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate 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-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
CID 8827574
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 51314175
4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 55486397
N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55782604
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 42122994
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43474455
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate (CID 24685390) is methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nncn2C2CC2)c1.
What is the InChIKey of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is CFDXKMVHKLEAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10-3-4-11(15(22)23-2)7-13(10)18-14(21)8-24-16-19-17-9-20(16)12-5-6-12/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,18,21).
What are the key properties of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 346.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 24685390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).