5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline

C12H14ClN3S — CID 103003123

IUPAC5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
SMILESCn1nccc1CCSc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3S/c1-16-10(4-6-15-16)5-7-17-12-3-2-9(13)8-11(12)14/h2-4,6,8H,5,7,14H2,1H3
InChIKeyQLHBHNJHMWBIIC-UHFFFAOYSA-N
MW267.79 g/mol
LogP2.99
Rot. Bonds4

About 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline

5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline (PubChem CID 103003123) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
PubChem CID103003123
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
SMILESCn1nccc1CCSc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3S/c1-16-10(4-6-15-16)5-7-17-12-3-2-9(13)8-11(12)14/h2-4,6,8H,5,7,14H2,1H3
InChIKeyQLHBHNJHMWBIIC-UHFFFAOYSA-N
XLogP2.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003142
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003186
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-chlorobenzoate
CID 103013544
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
4-chloro-2-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
CID 115468972
5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
5-chloro-2-nonylsulfanylaniline
CID 43129563
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005996
5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
CID 106318307
4-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]phenol
CID 103013437
1-(4-chlorophenyl)-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103008961
2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001743

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline (CID 103003123) is 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline is Cn1nccc1CCSc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The InChIKey is QLHBHNJHMWBIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-16-10(4-6-15-16)5-7-17-12-3-2-9(13)8-11(12)14/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline has a molecular weight of 267.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 103003123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).