N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C12H15N7O2S2 — CID 110401475

IUPACN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H15N7O2S2/c1-6-10(7(2)15-14-6)23(20,21)13-5-9-18-19-11(8-3-4-8)16-17-12(19)22-9/h8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyDTVLSWHYBGOBED-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.88
Rot. Bonds5

About N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 110401475) has the molecular formula C12H15N7O2S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID110401475
Molecular FormulaC12H15N7O2S2
Molecular Weight353.43 g/mol
Exact Mass353.07
IUPAC NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H15N7O2S2/c1-6-10(7(2)15-14-6)23(20,21)13-5-9-18-19-11(8-3-4-8)16-17-12(19)22-9/h8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyDTVLSWHYBGOBED-UHFFFAOYSA-N
XLogP0.88
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 110401475) is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)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]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is DTVLSWHYBGOBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O2S2/c1-6-10(7(2)15-14-6)23(20,21)13-5-9-18-19-11(8-3-4-8)16-17-12(19)22-9/h8,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 353.43 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 110401475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).