2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline

C14H11N3S — CID 13107855

IUPAC2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline
SMILESNc1ccccc1-c1nnc(-c2ccccc2)s1
InChIInChI=1S/C14H11N3S/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H,15H2
InChIKeyJHTNYLSVVSSTNY-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.45
Rot. Bonds2

About 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline

2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline (PubChem CID 13107855) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline
PubChem CID13107855
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline
SMILESNc1ccccc1-c1nnc(-c2ccccc2)s1
InChIInChI=1S/C14H11N3S/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H,15H2
InChIKeyJHTNYLSVVSSTNY-UHFFFAOYSA-N
XLogP3.45
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline?
The IUPAC name of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline (CID 13107855) is 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline.
What is the SMILES notation for 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline?
The canonical SMILES for 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline is Nc1ccccc1-c1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline?
The InChIKey is JHTNYLSVVSSTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H,15H2.
What are the key properties of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline?
2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline has a molecular weight of 253.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline is sourced from PubChem (CID 13107855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).