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

C12H14ClN3OS — CID 79134181

IUPAC4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1noc(CSc2cc(N)ccc2Cl)n1
InChIInChI=1S/C12H14ClN3OS/c1-2-3-11-15-12(17-16-11)7-18-10-6-8(14)4-5-9(10)13/h4-6H,2-3,7,14H2,1H3
InChIKeyHGOUGQGHFGZSKI-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.55
Rot. Bonds5

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

4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79134181) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79134181
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1noc(CSc2cc(N)ccc2Cl)n1
InChIInChI=1S/C12H14ClN3OS/c1-2-3-11-15-12(17-16-11)7-18-10-6-8(14)4-5-9(10)13/h4-6H,2-3,7,14H2,1H3
InChIKeyHGOUGQGHFGZSKI-UHFFFAOYSA-N
XLogP3.55
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79134181) is 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is CCCc1noc(CSc2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is HGOUGQGHFGZSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-2-3-11-15-12(17-16-11)7-18-10-6-8(14)4-5-9(10)13/h4-6H,2-3,7,14H2,1H3.
What are the key properties of 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 283.78 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).