N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C16H19N5OS — CID 110385213

IUPACN-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)NCCCc3ccccc3)nn12
InChIInChI=1S/C16H19N5OS/c1-11(2)13-18-19-16-21(13)20-15(23-16)14(22)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,22)
InChIKeyIZYPUEHWBYTSLN-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.67
Rot. Bonds6

About N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385213) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385213
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)NCCCc3ccccc3)nn12
InChIInChI=1S/C16H19N5OS/c1-11(2)13-18-19-16-21(13)20-15(23-16)14(22)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,22)
InChIKeyIZYPUEHWBYTSLN-UHFFFAOYSA-N
XLogP2.67
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylethyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385168
3-methyl-N-(3-phenylpropyl)-1,2,4-thiadiazole-5-carboxamide
CID 71807159
4-methyl-N-(3-phenylpropyl)-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 20889831
5-acetyl-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 36843403
N-(3-phenylpropyl)pyridazine-3-carboxamide
CID 152622333
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384816
N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385998
1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide
CID 136849803
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385213) is N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CC(C)c1nnc2sc(C(=O)NCCCc3ccccc3)nn12.
What is the InChIKey of N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is IZYPUEHWBYTSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11(2)13-18-19-16-21(13)20-15(23-16)14(22)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,22).
What are the key properties of N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).