methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate

C17H22N4O2S — CID 16755955

IUPACmethyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O2S/c1-23-15(22)13-7-9-14(10-8-13)18-16-19-17(21-20-16)24-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H2,18,19,20,21)
InChIKeyUCZHLSRSQKTIHN-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.01
Rot. Bonds6

About methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate

methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755955) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755955
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O2S/c1-23-15(22)13-7-9-14(10-8-13)18-16-19-17(21-20-16)24-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H2,18,19,20,21)
InChIKeyUCZHLSRSQKTIHN-UHFFFAOYSA-N
XLogP4.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-{[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]amino}benzoate
CID 16755848
methyl 4-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755851
methyl 4-({5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755954
methyl 4-({5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755956
methyl 4-[(5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755849
methyl 4-[(5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755850
methyl 4-[(5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755952
methyl 4-[(5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755957
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050
ethyl 4-({[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2201536
Methyl 4-((((4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetyl)amino)benzoate
CID 614456
Methyl 4-{2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}benzoate
CID 5126609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755955) is methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is UCZHLSRSQKTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-23-15(22)13-7-9-14(10-8-13)18-16-19-17(21-20-16)24-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 346.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).