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

C14H19N5O3S2 — CID 110385853

IUPAC3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCc1nn2c(C3CC3)nnc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N5O3S2/c1-18(10-6-7-24(21,22)8-10)12(20)5-4-11-17-19-13(9-2-3-9)15-16-14(19)23-11/h9-10H,2-8H2,1H3
InChIKeyNVYMFFOXUDHVHQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP0.64
Rot. Bonds5

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

3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 110385853) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID110385853
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Name3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCc1nn2c(C3CC3)nnc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N5O3S2/c1-18(10-6-7-24(21,22)8-10)12(20)5-4-11-17-19-13(9-2-3-9)15-16-14(19)23-11/h9-10H,2-8H2,1H3
InChIKeyNVYMFFOXUDHVHQ-UHFFFAOYSA-N
XLogP0.64
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 110385853) is 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CN(C(=O)CCc1nn2c(C3CC3)nnc2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is NVYMFFOXUDHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-18(10-6-7-24(21,22)8-10)12(20)5-4-11-17-19-13(9-2-3-9)15-16-14(19)23-11/h9-10H,2-8H2,1H3.
What are the key properties of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 369.47 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 110385853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).