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

C15H15N5O2S2 — CID 16755957

IUPACmethyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3csc(C)n3)n[nH]2)cc1
InChIInChI=1S/C15H15N5O2S2/c1-9-16-12(7-23-9)8-24-15-18-14(19-20-15)17-11-5-3-10(4-6-11)13(21)22-2/h3-7H,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyVZSYRVYVFRPJRK-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.39
Rot. Bonds6

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

methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755957) has the molecular formula C15H15N5O2S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755957
Molecular FormulaC15H15N5O2S2
Molecular Weight361.45 g/mol
Exact Mass361.07
IUPAC Namemethyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3csc(C)n3)n[nH]2)cc1
InChIInChI=1S/C15H15N5O2S2/c1-9-16-12(7-23-9)8-24-15-18-14(19-20-15)17-11-5-3-10(4-6-11)13(21)22-2/h3-7H,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyVZSYRVYVFRPJRK-UHFFFAOYSA-N
XLogP3.39
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755957) is methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3csc(C)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is VZSYRVYVFRPJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S2/c1-9-16-12(7-23-9)8-24-15-18-14(19-20-15)17-11-5-3-10(4-6-11)13(21)22-2/h3-7H,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 361.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).