4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

C11H13BrN4S — CID 62577652

IUPAC4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCn1cnnc1SCCNc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4S/c1-16-8-14-15-11(16)17-7-6-13-10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3
InChIKeySJRJYMSYYCZNLC-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.78
Rot. Bonds5

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

4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (PubChem CID 62577652) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
PubChem CID62577652
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCn1cnnc1SCCNc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4S/c1-16-8-14-15-11(16)17-7-6-13-10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3
InChIKeySJRJYMSYYCZNLC-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 65248710
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 135347426
4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 62576622
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
CID 62578296
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282369
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (CID 62577652) is 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is Cn1cnnc1SCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The InChIKey is SJRJYMSYYCZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-16-8-14-15-11(16)17-7-6-13-10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline has a molecular weight of 313.22 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 62577652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).