5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine

C11H12N6OS — CID 59154562

IUPAC5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine
SMILES[N-]=[N+]=NCCCOc1ccc(-c2nnc(N)s2)cc1
InChIInChI=1S/C11H12N6OS/c12-11-16-15-10(19-11)8-2-4-9(5-3-8)18-7-1-6-14-17-13/h2-5H,1,6-7H2,(H2,12,16)
InChIKeyFSOWIXOLIUEFLW-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.87
Rot. Bonds6

About 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine

5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 59154562) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID59154562
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine
SMILES[N-]=[N+]=NCCCOc1ccc(-c2nnc(N)s2)cc1
InChIInChI=1S/C11H12N6OS/c12-11-16-15-10(19-11)8-2-4-9(5-3-8)18-7-1-6-14-17-13/h2-5H,1,6-7H2,(H2,12,16)
InChIKeyFSOWIXOLIUEFLW-UHFFFAOYSA-N
XLogP2.87
TPSA109.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 22713200
5-[4-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-amine
CID 84616743
5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
1-(3-azidopropoxy)-4-propylbenzene
CID 62550685
5-(4-cyclopropyloxyphenyl)-1,3,4-thiadiazol-2-amine
CID 114520379
[4-(2-azidoethoxy)phenyl]methyl-[[4-[4-[[[4-(2-azidoethoxy)phenyl]methylazaniumyl]methyl]phenyl]phenyl]methyl]azanium
CID 102126867
2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 140843380
[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 98017803
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511
4-(azidomethoxy)aniline
CID 152728355
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
7-(3-azidopropoxy)quinoline
CID 107314475

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine (CID 59154562) is 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine is [N-]=[N+]=NCCCOc1ccc(-c2nnc(N)s2)cc1.
What is the InChIKey of 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FSOWIXOLIUEFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c12-11-16-15-10(19-11)8-2-4-9(5-3-8)18-7-1-6-14-17-13/h2-5H,1,6-7H2,(H2,12,16).
What are the key properties of 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine?
5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 276.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-azidopropoxy)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59154562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).