1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine

C12H15BrN4S — CID 114062123

IUPAC1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1Sc1ncn[nH]1
InChIInChI=1S/C12H15BrN4S/c1-2-10(14)6-8-5-9(13)3-4-11(8)18-12-15-7-16-17-12/h3-5,7,10H,2,6,14H2,1H3,(H,15,16,17)
InChIKeySZSONBSSFDJNAR-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.00
Rot. Bonds5

About 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine

1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 114062123) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
PubChem CID114062123
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1Sc1ncn[nH]1
InChIInChI=1S/C12H15BrN4S/c1-2-10(14)6-8-5-9(13)3-4-11(8)18-12-15-7-16-17-12/h3-5,7,10H,2,6,14H2,1H3,(H,15,16,17)
InChIKeySZSONBSSFDJNAR-UHFFFAOYSA-N
XLogP3.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
CID 63819439
[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
CID 63805586
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]butan-2-amine
CID 170889850
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836
1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
CID 114866330
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48923435
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 114001168
1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
CID 114866366
1-(4-bromo-2-pyrazol-1-ylphenyl)butan-2-amine
CID 63815700

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine (CID 114062123) is 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1cc(Br)ccc1Sc1ncn[nH]1.
What is the InChIKey of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is SZSONBSSFDJNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-2-10(14)6-8-5-9(13)3-4-11(8)18-12-15-7-16-17-12/h3-5,7,10H,2,6,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 327.25 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 114062123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).