N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

C16H16N6OS — CID 110386130

IUPACN-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCC(C)c1nnc2sc(CCC(=O)Nc3cccc(C#N)c3)nn12
InChIInChI=1S/C16H16N6OS/c1-10(2)15-19-20-16-22(15)21-14(24-16)7-6-13(23)18-12-5-3-4-11(8-12)9-17/h3-5,8,10H,6-7H2,1-2H3,(H,18,23)
InChIKeyZXVJBLLBRLPOMT-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.75
Rot. Bonds5

About N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (PubChem CID 110386130) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
PubChem CID110386130
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC NameN-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCC(C)c1nnc2sc(CCC(=O)Nc3cccc(C#N)c3)nn12
InChIInChI=1S/C16H16N6OS/c1-10(2)15-19-20-16-22(15)21-14(24-16)7-6-13(23)18-12-5-3-4-11(8-12)9-17/h3-5,8,10H,6-7H2,1-2H3,(H,18,23)
InChIKeyZXVJBLLBRLPOMT-UHFFFAOYSA-N
XLogP2.75
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanophenyl)-3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385964
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CID 110386071
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477
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CID 110385796
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354692
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CID 110689054
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N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
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N-(3-methylphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385697
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CID 2507447
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (CID 110386130) is N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is CC(C)c1nnc2sc(CCC(=O)Nc3cccc(C#N)c3)nn12.
What is the InChIKey of N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The InChIKey is ZXVJBLLBRLPOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-10(2)15-19-20-16-22(15)21-14(24-16)7-6-13(23)18-12-5-3-4-11(8-12)9-17/h3-5,8,10H,6-7H2,1-2H3,(H,18,23).
What are the key properties of N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide has a molecular weight of 340.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is sourced from PubChem (CID 110386130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).