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

C13H17N3OS — CID 43249039

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCCc1noc(CSc2ccccc2N)n1
InChIInChI=1S/C13H17N3OS/c1-2-3-8-12-15-13(17-16-12)9-18-11-7-5-4-6-10(11)14/h4-7H,2-3,8-9,14H2,1H3
InChIKeyVFNONRLEPSMVQT-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.29
Rot. Bonds6

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

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 43249039) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID43249039
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCCc1noc(CSc2ccccc2N)n1
InChIInChI=1S/C13H17N3OS/c1-2-3-8-12-15-13(17-16-12)9-18-11-7-5-4-6-10(11)14/h4-7H,2-3,8-9,14H2,1H3
InChIKeyVFNONRLEPSMVQT-UHFFFAOYSA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43299740
2-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 107273781
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
CID 79141031
6-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43301137
5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 78846456
3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78846380
5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 30469751
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 43250473
5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole
CID 86919708
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134181

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 43249039) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is CCCCc1noc(CSc2ccccc2N)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is VFNONRLEPSMVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-3-8-12-15-13(17-16-12)9-18-11-7-5-4-6-10(11)14/h4-7H,2-3,8-9,14H2,1H3.
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 263.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43249039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).