5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid

C14H14N4O2S — CID 114352690

IUPAC5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
SMILESO=C(O)CCCCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C14H14N4O2S/c19-12(20)9-5-4-8-11-17-18-13(15-16-14(18)21-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,19,20)
InChIKeyLAOXBWNVZGPWHR-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.65
Rot. Bonds6

About 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid

5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid (PubChem CID 114352690) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
PubChem CID114352690
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
SMILESO=C(O)CCCCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C14H14N4O2S/c19-12(20)9-5-4-8-11-17-18-13(15-16-14(18)21-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,19,20)
InChIKeyLAOXBWNVZGPWHR-UHFFFAOYSA-N
XLogP2.65
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid?
The IUPAC name of 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid (CID 114352690) is 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid.
What is the SMILES notation for 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid?
The canonical SMILES for 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid is O=C(O)CCCCc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid?
The InChIKey is LAOXBWNVZGPWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c19-12(20)9-5-4-8-11-17-18-13(15-16-14(18)21-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,19,20).
What are the key properties of 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid?
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid is sourced from PubChem (CID 114352690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).