3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

C11H13BrN4S — CID 62580858

IUPAC3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCc1nc(SCCNc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C11H13BrN4S/c1-8-14-11(16-15-8)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7,13H,5-6H2,1H3,(H,14,15,16)
InChIKeyALFBOFRSAQISPG-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.08
Rot. Bonds5

About 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (PubChem CID 62580858) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
PubChem CID62580858
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCc1nc(SCCNc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C11H13BrN4S/c1-8-14-11(16-15-8)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7,13H,5-6H2,1H3,(H,14,15,16)
InChIKeyALFBOFRSAQISPG-UHFFFAOYSA-N
XLogP3.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62580146
3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
CID 62582268
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
CID 91761860
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 55029322
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
CID 62581571
3-bromo-N-[2-(3-chlorophenyl)sulfanylethyl]aniline
CID 63517274
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760
3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
CID 62564004
3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581906
3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264387
N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
CID 63516478

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (CID 62580858) is 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is Cc1nc(SCCNc2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The InChIKey is ALFBOFRSAQISPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-8-14-11(16-15-8)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7,13H,5-6H2,1H3,(H,14,15,16).
What are the key properties of 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline has a molecular weight of 313.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 62580858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).