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

C10H11N3OS — CID 79134305

IUPAC3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1noc(CSc2cccc(N)c2)n1
InChIInChI=1S/C10H11N3OS/c1-7-12-10(14-13-7)6-15-9-4-2-3-8(11)5-9/h2-5H,6,11H2,1H3
InChIKeyGRCTWVDTCDDYGG-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.25
Rot. Bonds3

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

3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79134305) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79134305
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1noc(CSc2cccc(N)c2)n1
InChIInChI=1S/C10H11N3OS/c1-7-12-10(14-13-7)6-15-9-4-2-3-8(11)5-9/h2-5H,6,11H2,1H3
InChIKeyGRCTWVDTCDDYGG-UHFFFAOYSA-N
XLogP2.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.25
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

3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79133815
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-2-amine
CID 43302152
2-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 113371755
5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43304327
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79133881
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79133760
3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881464
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134577
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79134153

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79134305) is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1noc(CSc2cccc(N)c2)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is GRCTWVDTCDDYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-7-12-10(14-13-7)6-15-9-4-2-3-8(11)5-9/h2-5H,6,11H2,1H3.
What are the key properties of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 221.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79134305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).