3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

C16H21N3O4S — CID 67771612

IUPAC3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESC=CCCCCc1nsnc1C1=CN(C)CC=C1.O=C(O)C(=O)O
InChIInChI=1S/C14H19N3S.C2H2O4/c1-3-4-5-6-9-13-14(16-18-15-13)12-8-7-10-17(2)11-12;3-1(4)2(5)6/h3,7-8,11H,1,4-6,9-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyRYIRTALHBMHMEA-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.43
Rot. Bonds6

About 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 67771612) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID67771612
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESC=CCCCCc1nsnc1C1=CN(C)CC=C1.O=C(O)C(=O)O
InChIInChI=1S/C14H19N3S.C2H2O4/c1-3-4-5-6-9-13-14(16-18-15-13)12-8-7-10-17(2)11-12;3-1(4)2(5)6/h3,7-8,11H,1,4-6,9-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyRYIRTALHBMHMEA-UHFFFAOYSA-N
XLogP2.43
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 67771612) is 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is C=CCCCCc1nsnc1C1=CN(C)CC=C1.O=C(O)C(=O)O.
What is the InChIKey of 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is RYIRTALHBMHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S.C2H2O4/c1-3-4-5-6-9-13-14(16-18-15-13)12-8-7-10-17(2)11-12;3-1(4)2(5)6/h3,7-8,11H,1,4-6,9-10H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 351.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-enyl-4-(1-methyl-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 67771612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).