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

C13H17N3OS — CID 79141342

IUPAC4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1noc(CSc2cc(N)ccc2C)n1
InChIInChI=1S/C13H17N3OS/c1-3-4-12-15-13(17-16-12)8-18-11-7-10(14)6-5-9(11)2/h5-7H,3-4,8,14H2,1-2H3
InChIKeyWSQQINFPJSMOLN-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.21
Rot. Bonds5

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

4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79141342) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79141342
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1noc(CSc2cc(N)ccc2C)n1
InChIInChI=1S/C13H17N3OS/c1-3-4-12-15-13(17-16-12)8-18-11-7-10(14)6-5-9(11)2/h5-7H,3-4,8,14H2,1-2H3
InChIKeyWSQQINFPJSMOLN-UHFFFAOYSA-N
XLogP3.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.21
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

4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134181
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140693
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
CID 114218157
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
6-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43301137
4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79133815
5-[(4-fluorophenyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 134040236
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43299740

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79141342) is 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is CCCc1noc(CSc2cc(N)ccc2C)n1.
What is the InChIKey of 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is WSQQINFPJSMOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-4-12-15-13(17-16-12)8-18-11-7-10(14)6-5-9(11)2/h5-7H,3-4,8,14H2,1-2H3.
What are the key properties of 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 263.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79141342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).