N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide

C16H19N5OS — CID 2161164

IUPACN-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=CSc3nnc(C(C)C)n3N2)cc1
InChIInChI=1S/C16H19N5OS/c1-4-14(22)17-12-7-5-11(6-8-12)13-9-23-16-19-18-15(10(2)3)21(16)20-13/h5-10,20H,4H2,1-3H3,(H,17,22)
InChIKeyMWPFQWYXUKCAHW-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.40
Rot. Bonds4

About N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide

N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide (PubChem CID 2161164) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide
PubChem CID2161164
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=CSc3nnc(C(C)C)n3N2)cc1
InChIInChI=1S/C16H19N5OS/c1-4-14(22)17-12-7-5-11(6-8-12)13-9-23-16-19-18-15(10(2)3)21(16)20-13/h5-10,20H,4H2,1-3H3,(H,17,22)
InChIKeyMWPFQWYXUKCAHW-UHFFFAOYSA-N
XLogP3.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide?
The IUPAC name of N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide (CID 2161164) is N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide is CCC(=O)Nc1ccc(C2=CSc3nnc(C(C)C)n3N2)cc1.
What is the InChIKey of N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide?
The InChIKey is MWPFQWYXUKCAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-4-14(22)17-12-7-5-11(6-8-12)13-9-23-16-19-18-15(10(2)3)21(16)20-13/h5-10,20H,4H2,1-3H3,(H,17,22).
What are the key properties of N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide?
N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide has a molecular weight of 329.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 2161164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).