4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline

C11H14N4S — CID 107043509

IUPAC4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2cn(C)nn2)c1
InChIInChI=1S/C11H14N4S/c1-8-3-4-10(12)11(5-8)16-7-9-6-15(2)14-13-9/h3-6H,7,12H2,1-2H3
InChIKeyXLZBWQUWMSFTHF-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.00
Rot. Bonds3

About 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline

4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline (PubChem CID 107043509) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
PubChem CID107043509
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2cn(C)nn2)c1
InChIInChI=1S/C11H14N4S/c1-8-3-4-10(12)11(5-8)16-7-9-6-15(2)14-13-9/h3-6H,7,12H2,1-2H3
InChIKeyXLZBWQUWMSFTHF-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.00
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-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline (CID 107043509) is 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline is Cc1ccc(N)c(SCc2cn(C)nn2)c1.
What is the InChIKey of 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline?
The InChIKey is XLZBWQUWMSFTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8-3-4-10(12)11(5-8)16-7-9-6-15(2)14-13-9/h3-6H,7,12H2,1-2H3.
What are the key properties of 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline?
4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline has a molecular weight of 234.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 107043509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).