S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate

C16H18N6O2S — CID 3867258

IUPACS-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H18N6O2S/c1-11(9-25-12(2)23)16(24)18-13-7-17-21(8-13)10-22-15-6-4-3-5-14(15)19-20-22/h3-8,11H,9-10H2,1-2H3,(H,18,24)
InChIKeyPMQGGFHEUHVUIU-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.99
Rot. Bonds6

About S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 3867258) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID3867258
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC NameS-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H18N6O2S/c1-11(9-25-12(2)23)16(24)18-13-7-17-21(8-13)10-22-15-6-4-3-5-14(15)19-20-22/h3-8,11H,9-10H2,1-2H3,(H,18,24)
InChIKeyPMQGGFHEUHVUIU-UHFFFAOYSA-N
XLogP1.99
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate (CID 3867258) is S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is PMQGGFHEUHVUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-11(9-25-12(2)23)16(24)18-13-7-17-21(8-13)10-22-15-6-4-3-5-14(15)19-20-22/h3-8,11H,9-10H2,1-2H3,(H,18,24).
What are the key properties of S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 358.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 3867258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).