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

C16H19N5O3S — CID 22517879

IUPACN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc3sc(NC(=O)CC(C)C)nn23)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-9(2)7-13(22)17-15-20-21-14(18-19-16(21)25-15)10-5-6-11(23-3)12(8-10)24-4/h5-6,8-9H,7H2,1-4H3,(H,17,20,22)
InChIKeyPADBEIKRNCVVHT-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.85
Rot. Bonds6

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

N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide (PubChem CID 22517879) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide
PubChem CID22517879
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc3sc(NC(=O)CC(C)C)nn23)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-9(2)7-13(22)17-15-20-21-14(18-19-16(21)25-15)10-5-6-11(23-3)12(8-10)24-4/h5-6,8-9H,7H2,1-4H3,(H,17,20,22)
InChIKeyPADBEIKRNCVVHT-UHFFFAOYSA-N
XLogP2.85
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide (CID 22517879) is N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide is COc1ccc(-c2nnc3sc(NC(=O)CC(C)C)nn23)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide?
The InChIKey is PADBEIKRNCVVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-9(2)7-13(22)17-15-20-21-14(18-19-16(21)25-15)10-5-6-11(23-3)12(8-10)24-4/h5-6,8-9H,7H2,1-4H3,(H,17,20,22).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide?
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide has a molecular weight of 361.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide is sourced from PubChem (CID 22517879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).