4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline

C10H11BrN4S — CID 79533626

IUPAC4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCn1ncnc1CSc1cc(Br)ccc1N
InChIInChI=1S/C10H11BrN4S/c1-15-10(13-6-14-15)5-16-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3
InChIKeyWANHCUQRGJKVAP-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.45
Rot. Bonds3

About 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline

4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (PubChem CID 79533626) has the molecular formula C10H11BrN4S and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
PubChem CID79533626
Molecular FormulaC10H11BrN4S
Molecular Weight299.20 g/mol
Exact Mass297.99
IUPAC Name4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCn1ncnc1CSc1cc(Br)ccc1N
InChIInChI=1S/C10H11BrN4S/c1-15-10(13-6-14-15)5-16-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3
InChIKeyWANHCUQRGJKVAP-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.45
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-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (CID 79533626) is 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is Cn1ncnc1CSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The InChIKey is WANHCUQRGJKVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4S/c1-15-10(13-6-14-15)5-16-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3.
What are the key properties of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline has a molecular weight of 299.20 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).