2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline

C11H14N4O2S — CID 113483013

IUPAC2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCn1nncc1CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H14N4O2S/c1-15-9(8-13-14-15)7-12-10-5-3-4-6-11(10)18(2,16)17/h3-6,8,12H,7H2,1-2H3
InChIKeyPLGDMFHHROHCBU-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.83
Rot. Bonds4

About 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline

2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline (PubChem CID 113483013) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline
PubChem CID113483013
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCn1nncc1CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H14N4O2S/c1-15-9(8-13-14-15)7-12-10-5-3-4-6-11(10)18(2,16)17/h3-6,8,12H,7H2,1-2H3
InChIKeyPLGDMFHHROHCBU-UHFFFAOYSA-N
XLogP0.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(Anilinomethyl)triazol-1-yl]benzenesulfonamide
CID 134131659
4-[4-(Aminomethyl)triazol-1-yl]benzenesulfonamide
CID 82198349
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 155531889
4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946688
4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946689
4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946690
4-amino-N-[(1-decyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946884
4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946885
4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946886
1-ethyl-N-[2-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine
CID 43543688
1-propan-2-yl-N-[2-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine
CID 60222225
4-[(E)-2-methylsulfonylprop-1-enyl]-1-phenyltriazole
CID 139147144

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline (CID 113483013) is 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline is Cn1nncc1CNc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
The InChIKey is PLGDMFHHROHCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-15-9(8-13-14-15)7-12-10-5-3-4-6-11(10)18(2,16)17/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline?
2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline has a molecular weight of 266.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 113483013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).