N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline

C17H18N4O2S — CID 44581949

IUPACN,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline
SMILESCN(C)c1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-20(2)14-6-4-13(5-7-14)17-12-18-19-21(17)15-8-10-16(11-9-15)24(3,22)23/h4-12H,1-3H3
InChIKeyZSGDYNVQAVIADC-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.40
Rot. Bonds4

About N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline

N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline (PubChem CID 44581949) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline
PubChem CID44581949
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline
SMILESCN(C)c1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-20(2)14-6-4-13(5-7-14)17-12-18-19-21(17)15-8-10-16(11-9-15)24(3,22)23/h4-12H,1-3H3
InChIKeyZSGDYNVQAVIADC-UHFFFAOYSA-N
XLogP2.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline (CID 44581949) is N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline is CN(C)c1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline?
The InChIKey is ZSGDYNVQAVIADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20(2)14-6-4-13(5-7-14)17-12-18-19-21(17)15-8-10-16(11-9-15)24(3,22)23/h4-12H,1-3H3.
What are the key properties of N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline?
N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline has a molecular weight of 342.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)triazol-4-yl]aniline is sourced from PubChem (CID 44581949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).