2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline

C17H16Cl2N4OS — CID 99585533

IUPAC2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline
SMILESC[S@](=O)Cc1ccc(Cl)c(NCc2cn(-c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C17H16Cl2N4OS/c1-25(24)11-12-2-7-16(19)17(8-12)20-9-14-10-23(22-21-14)15-5-3-13(18)4-6-15/h2-8,10,20H,9,11H2,1H3/t25-/m0/s1
InChIKeyLOOXZPZNQSDLCO-VWLOTQADSA-N
MW395.32 g/mol
LogP4.06
Rot. Bonds6

About 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline

2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline (PubChem CID 99585533) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline
PubChem CID99585533
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline
SMILESC[S@](=O)Cc1ccc(Cl)c(NCc2cn(-c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C17H16Cl2N4OS/c1-25(24)11-12-2-7-16(19)17(8-12)20-9-14-10-23(22-21-14)15-5-3-13(18)4-6-15/h2-8,10,20H,9,11H2,1H3/t25-/m0/s1
InChIKeyLOOXZPZNQSDLCO-VWLOTQADSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline?
The IUPAC name of 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline (CID 99585533) is 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline.
What is the SMILES notation for 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline?
The canonical SMILES for 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline is C[S@](=O)Cc1ccc(Cl)c(NCc2cn(-c3ccc(Cl)cc3)nn2)c1.
What is the InChIKey of 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline?
The InChIKey is LOOXZPZNQSDLCO-VWLOTQADSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-25(24)11-12-2-7-16(19)17(8-12)20-9-14-10-23(22-21-14)15-5-3-13(18)4-6-15/h2-8,10,20H,9,11H2,1H3/t25-/m0/s1.
What are the key properties of 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline?
2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline has a molecular weight of 395.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-5-[[(S)-methylsulfinyl]methyl]aniline is sourced from PubChem (CID 99585533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).