3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C13H11N5OS — CID 110385427

IUPAC3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESO=C(Nc1ccccc1)c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C13H11N5OS/c19-11(14-9-4-2-1-3-5-9)12-17-18-10(8-6-7-8)15-16-13(18)20-12/h1-5,8H,6-7H2,(H,14,19)
InChIKeyKEMXTBUSLWFUAA-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.32
Rot. Bonds3

About 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385427) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385427
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESO=C(Nc1ccccc1)c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C13H11N5OS/c19-11(14-9-4-2-1-3-5-9)12-17-18-10(8-6-7-8)15-16-13(18)20-12/h1-5,8H,6-7H2,(H,14,19)
InChIKeyKEMXTBUSLWFUAA-UHFFFAOYSA-N
XLogP2.32
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate
CID 110385486
3-cyclopropyl-N-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385365
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385380
phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401408
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110385406
1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
CID 110401385
3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385100
(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110385408
N-(3-chlorophenyl)-3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385908
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide
CID 110401471
N-(3-fluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384934

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385427) is 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is O=C(Nc1ccccc1)c1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is KEMXTBUSLWFUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c19-11(14-9-4-2-1-3-5-9)12-17-18-10(8-6-7-8)15-16-13(18)20-12/h1-5,8H,6-7H2,(H,14,19).
What are the key properties of 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).