propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate

C12H15N5O2S — CID 56772892

IUPACpropyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Sc1nncn1N
InChIInChI=1S/C12H15N5O2S/c1-2-5-19-11(18)9-6-8(13)3-4-10(9)20-12-16-15-7-17(12)14/h3-4,6-7H,2,5,13-14H2,1H3
InChIKeyUWUJWRMOGPPSNW-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.29
Rot. Bonds5

About propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate

propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 56772892) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID56772892
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Namepropyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Sc1nncn1N
InChIInChI=1S/C12H15N5O2S/c1-2-5-19-11(18)9-6-8(13)3-4-10(9)20-12-16-15-7-17(12)14/h3-4,6-7H,2,5,13-14H2,1H3
InChIKeyUWUJWRMOGPPSNW-UHFFFAOYSA-N
XLogP1.29
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730927
butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 56772867
propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743012
methyl 5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 63424232
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 56772892) is propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate is CCCOC(=O)c1cc(N)ccc1Sc1nncn1N.
What is the InChIKey of propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is UWUJWRMOGPPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-5-19-11(18)9-6-8(13)3-4-10(9)20-12-16-15-7-17(12)14/h3-4,6-7H,2,5,13-14H2,1H3.
What are the key properties of propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate?
propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 293.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 56772892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).