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

C15H18N4O2S — CID 16755956

IUPACmethyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1
InChIInChI=1S/C15H18N4O2S/c1-10(2)8-9-22-15-17-14(18-19-15)16-12-6-4-11(5-7-12)13(20)21-3/h4-8H,9H2,1-3H3,(H2,16,17,18,19)
InChIKeyJCKHDFUGODCIDJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.39
Rot. Bonds6

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

methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755956) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755956
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1
InChIInChI=1S/C15H18N4O2S/c1-10(2)8-9-22-15-17-14(18-19-15)16-12-6-4-11(5-7-12)13(20)21-3/h4-8H,9H2,1-3H3,(H2,16,17,18,19)
InChIKeyJCKHDFUGODCIDJ-UHFFFAOYSA-N
XLogP3.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755956) is methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is JCKHDFUGODCIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-10(2)8-9-22-15-17-14(18-19-15)16-12-6-4-11(5-7-12)13(20)21-3/h4-8H,9H2,1-3H3,(H2,16,17,18,19).
What are the key properties of methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 318.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).