4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline

C12H14BrN3S — CID 103003195

IUPAC4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
SMILESCn1cc(CCSc2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H14BrN3S/c1-16-8-9(7-15-16)4-5-17-12-6-10(13)2-3-11(12)14/h2-3,6-8H,4-5,14H2,1H3
InChIKeyLYXKZVNNWKTXDG-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.10
Rot. Bonds4

About 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline

4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline (PubChem CID 103003195) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
PubChem CID103003195
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
SMILESCn1cc(CCSc2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H14BrN3S/c1-16-8-9(7-15-16)4-5-17-12-6-10(13)2-3-11(12)14/h2-3,6-8H,4-5,14H2,1H3
InChIKeyLYXKZVNNWKTXDG-UHFFFAOYSA-N
XLogP3.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline 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

4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 65342219
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenol
CID 103721509
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 82703777
4-bromo-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
CID 107043527
1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
CID 103015634
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 79443440
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
1-(6-bromonaphthalen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023893
1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008240
1-(2,5-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 115822012

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline (CID 103003195) is 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline is Cn1cc(CCSc2cc(Br)ccc2N)cn1.
What is the InChIKey of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline?
The InChIKey is LYXKZVNNWKTXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-16-8-9(7-15-16)4-5-17-12-6-10(13)2-3-11(12)14/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline?
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline has a molecular weight of 312.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 103003195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).