3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

C15H13N3OS — CID 79133881

IUPAC3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C15H13N3OS/c16-12-7-4-8-13(9-12)20-10-14-17-18-15(19-14)11-5-2-1-3-6-11/h1-9H,10,16H2
InChIKeyYBJGPONAKGXYHZ-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.61
Rot. Bonds4

About 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 79133881) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID79133881
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C15H13N3OS/c16-12-7-4-8-13(9-12)20-10-14-17-18-15(19-14)11-5-2-1-3-6-11/h1-9H,10,16H2
InChIKeyYBJGPONAKGXYHZ-UHFFFAOYSA-N
XLogP3.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79130704
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-4-amine
CID 17470671
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
ethane;2-(methylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 178170665
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenol
CID 104590388
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79133760
2-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 6457752
[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 79205634
2-phenyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2106171

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 79133881) is 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is Nc1cccc(SCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is YBJGPONAKGXYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c16-12-7-4-8-13(9-12)20-10-14-17-18-15(19-14)11-5-2-1-3-6-11/h1-9H,10,16H2.
What are the key properties of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline has a molecular weight of 283.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).