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

C17H21N5OS — CID 50811060

IUPACN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)CC(C)C)cc3)nn12
InChIInChI=1S/C17H21N5OS/c1-4-14-19-20-17-22(14)21-16(24-17)13-7-5-12(6-8-13)10-18-15(23)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)
InChIKeySHXOKTXBUHZJTR-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.08
Rot. Bonds6

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

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide (PubChem CID 50811060) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide
PubChem CID50811060
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)CC(C)C)cc3)nn12
InChIInChI=1S/C17H21N5OS/c1-4-14-19-20-17-22(14)21-16(24-17)13-7-5-12(6-8-13)10-18-15(23)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)
InChIKeySHXOKTXBUHZJTR-UHFFFAOYSA-N
XLogP3.08
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.08
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
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
CID 17018513
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
CID 17314266
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-1-benzofuran-2-carboxamide
CID 17103122
5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
CID 17018517
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
CID 50811016
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2-methylpropanamide
CID 17176877

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide (CID 50811060) is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide is CCc1nnc2sc(-c3ccc(CNC(=O)CC(C)C)cc3)nn12.
What is the InChIKey of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide?
The InChIKey is SHXOKTXBUHZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-4-14-19-20-17-22(14)21-16(24-17)13-7-5-12(6-8-13)10-18-15(23)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,23).
What are the key properties of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide?
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide has a molecular weight of 343.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 50811060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).