3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline

C12H14ClN3S — CID 55242255

IUPAC3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline
SMILESCc1cc(SCc2c(N)cccc2Cl)n(C)n1
InChIInChI=1S/C12H14ClN3S/c1-8-6-12(16(2)15-8)17-7-9-10(13)4-3-5-11(9)14/h3-6H,7,14H2,1-2H3
InChIKeySSYFZTGYWMGHQR-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.26
Rot. Bonds3

About 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline

3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline (PubChem CID 55242255) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline
PubChem CID55242255
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline
SMILESCc1cc(SCc2c(N)cccc2Cl)n(C)n1
InChIInChI=1S/C12H14ClN3S/c1-8-6-12(16(2)15-8)17-7-9-10(13)4-3-5-11(9)14/h3-6H,7,14H2,1-2H3
InChIKeySSYFZTGYWMGHQR-UHFFFAOYSA-N
XLogP3.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline (CID 55242255) is 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline is Cc1cc(SCc2c(N)cccc2Cl)n(C)n1.
What is the InChIKey of 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline?
The InChIKey is SSYFZTGYWMGHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-8-6-12(16(2)15-8)17-7-9-10(13)4-3-5-11(9)14/h3-6H,7,14H2,1-2H3.
What are the key properties of 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline?
3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline has a molecular weight of 267.79 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 55242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).