N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide

C15H17N5O2S2 — CID 110401471

IUPACN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCc1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C15H17N5O2S2/c21-24(22,9-8-11-4-2-1-3-5-11)16-10-13-19-20-14(12-6-7-12)17-18-15(20)23-13/h1-5,12,16H,6-10H2
InChIKeyQTOHSNQXCLTVAZ-UHFFFAOYSA-N
MW363.47 g/mol
LogP1.73
Rot. Bonds7

About N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide

N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide (PubChem CID 110401471) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide
PubChem CID110401471
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCc1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C15H17N5O2S2/c21-24(22,9-8-11-4-2-1-3-5-11)16-10-13-19-20-14(12-6-7-12)17-18-15(20)23-13/h1-5,12,16H,6-10H2
InChIKeyQTOHSNQXCLTVAZ-UHFFFAOYSA-N
XLogP1.73
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide (CID 110401471) is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide is O=S(=O)(CCc1ccccc1)NCc1nn2c(C3CC3)nnc2s1.
What is the InChIKey of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide?
The InChIKey is QTOHSNQXCLTVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c21-24(22,9-8-11-4-2-1-3-5-11)16-10-13-19-20-14(12-6-7-12)17-18-15(20)23-13/h1-5,12,16H,6-10H2.
What are the key properties of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide?
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide has a molecular weight of 363.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 110401471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).