3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine

C12H18N6O3S — CID 121077991

IUPAC3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine
SMILESCN(C)S(=O)(=O)NCCn1nc(-c2cccnc2)n(C)c1=O
InChIInChI=1S/C12H18N6O3S/c1-16(2)22(20,21)14-7-8-18-12(19)17(3)11(15-18)10-5-4-6-13-9-10/h4-6,9,14H,7-8H2,1-3H3
InChIKeyFJMYAOKGFGRGGU-UHFFFAOYSA-N
MW326.38 g/mol
LogP-0.96
Rot. Bonds6

About 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine

3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine (PubChem CID 121077991) has the molecular formula C12H18N6O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine
PubChem CID121077991
Molecular FormulaC12H18N6O3S
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC Name3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine
SMILESCN(C)S(=O)(=O)NCCn1nc(-c2cccnc2)n(C)c1=O
InChIInChI=1S/C12H18N6O3S/c1-16(2)22(20,21)14-7-8-18-12(19)17(3)11(15-18)10-5-4-6-13-9-10/h4-6,9,14H,7-8H2,1-3H3
InChIKeyFJMYAOKGFGRGGU-UHFFFAOYSA-N
XLogP-0.96
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine (CID 121077991) is 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine is CN(C)S(=O)(=O)NCCn1nc(-c2cccnc2)n(C)c1=O.
What is the InChIKey of 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FJMYAOKGFGRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3S/c1-16(2)22(20,21)14-7-8-18-12(19)17(3)11(15-18)10-5-4-6-13-9-10/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine?
3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine has a molecular weight of 326.38 g/mol, XLogP of -0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylsulfamoylamino)ethyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 121077991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).