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

C11H13BrN4S — CID 79533081

IUPAC4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCCn1ncnc1CSc1cc(Br)ccc1N
InChIInChI=1S/C11H13BrN4S/c1-2-16-11(14-7-15-16)6-17-10-5-8(12)3-4-9(10)13/h3-5,7H,2,6,13H2,1H3
InChIKeyJJUHEVZXXMVQND-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.93
Rot. Bonds4

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

4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (PubChem CID 79533081) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
PubChem CID79533081
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCCn1ncnc1CSc1cc(Br)ccc1N
InChIInChI=1S/C11H13BrN4S/c1-2-16-11(14-7-15-16)6-17-10-5-8(12)3-4-9(10)13/h3-5,7H,2,6,13H2,1H3
InChIKeyJJUHEVZXXMVQND-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.93
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-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (CID 79533081) is 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is CCn1ncnc1CSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The InChIKey is JJUHEVZXXMVQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-2-16-11(14-7-15-16)6-17-10-5-8(12)3-4-9(10)13/h3-5,7H,2,6,13H2,1H3.
What are the key properties of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline has a molecular weight of 313.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).