3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide

C16H19N5OS — CID 4210957

IUPAC3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)CC(C)C
InChIInChI=1S/C16H19N5OS/c1-9(2)7-14(22)17-13-6-5-12(8-10(13)3)15-20-21-11(4)18-19-16(21)23-15/h5-6,8-9H,7H2,1-4H3,(H,17,22)
InChIKeyZCMRXHHNOURMPA-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.45
Rot. Bonds4

About 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide

3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide (PubChem CID 4210957) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
PubChem CID4210957
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)CC(C)C
InChIInChI=1S/C16H19N5OS/c1-9(2)7-14(22)17-13-6-5-12(8-10(13)3)15-20-21-11(4)18-19-16(21)23-15/h5-6,8-9H,7H2,1-4H3,(H,17,22)
InChIKeyZCMRXHHNOURMPA-UHFFFAOYSA-N
XLogP3.45
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3-methylbutanamide
CID 5002824
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-ylbenzamide
CID 3472704
2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4234883
2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4569533
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 5032045
4-ethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3922302
4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4040795
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 4653774
4-butoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3890519
2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 3672853
3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4308386
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
CID 3307007

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide?
The IUPAC name of 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide (CID 4210957) is 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide?
The InChIKey is ZCMRXHHNOURMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-9(2)7-14(22)17-13-6-5-12(8-10(13)3)15-20-21-11(4)18-19-16(21)23-15/h5-6,8-9H,7H2,1-4H3,(H,17,22).
What are the key properties of 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide?
3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide has a molecular weight of 329.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide is sourced from PubChem (CID 4210957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).