2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline

C13H15Cl2N3S — CID 79149726

IUPAC2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
SMILESCCc1nn(C)c(CSc2ccc(N)c(Cl)c2)c1Cl
InChIInChI=1S/C13H15Cl2N3S/c1-3-11-13(15)12(18(2)17-11)7-19-8-4-5-10(16)9(14)6-8/h4-6H,3,7,16H2,1-2H3
InChIKeyVGIDFIXQEDLBPC-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.16
Rot. Bonds4

About 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline

2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline (PubChem CID 79149726) has the molecular formula C13H15Cl2N3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
PubChem CID79149726
Molecular FormulaC13H15Cl2N3S
Molecular Weight316.26 g/mol
Exact Mass315.04
IUPAC Name2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
SMILESCCc1nn(C)c(CSc2ccc(N)c(Cl)c2)c1Cl
InChIInChI=1S/C13H15Cl2N3S/c1-3-11-13(15)12(18(2)17-11)7-19-8-4-5-10(16)9(14)6-8/h4-6H,3,7,16H2,1-2H3
InChIKeyVGIDFIXQEDLBPC-UHFFFAOYSA-N
XLogP4.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.16
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 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline (CID 79149726) is 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline is CCc1nn(C)c(CSc2ccc(N)c(Cl)c2)c1Cl.
What is the InChIKey of 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is VGIDFIXQEDLBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S/c1-3-11-13(15)12(18(2)17-11)7-19-8-4-5-10(16)9(14)6-8/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 316.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79149726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).