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

C12H11N5OS — CID 953377

IUPACN-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C12H11N5OS/c1-2-10(18)14-9-5-3-4-8(6-9)11-16-17-7-13-15-12(17)19-11/h3-7H,2H2,1H3,(H,14,18)
InChIKeyBCKVVYPZKRAITD-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.20
Rot. Bonds3

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

N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (PubChem CID 953377) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
PubChem CID953377
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC NameN-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C12H11N5OS/c1-2-10(18)14-9-5-3-4-8(6-9)11-16-17-7-13-15-12(17)19-11/h3-7H,2H2,1H3,(H,14,18)
InChIKeyBCKVVYPZKRAITD-UHFFFAOYSA-N
XLogP2.20
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3910179
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
2-(3-methylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3531685
2-(4-bromophenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17358376
3,4-dimethyl-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3638789
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17163024
2,5-dichloro-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3440915
2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 5114131
N,N-diethyl-2-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 50850363
3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114351907
3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3639024
3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 3451219

Frequently Asked Questions

What is the IUPAC name of N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The IUPAC name of N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (CID 953377) is N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.
What is the SMILES notation for N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The canonical SMILES for N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is CCC(=O)Nc1cccc(-c2nn3cnnc3s2)c1.
What is the InChIKey of N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The InChIKey is BCKVVYPZKRAITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-2-10(18)14-9-5-3-4-8(6-9)11-16-17-7-13-15-12(17)19-11/h3-7H,2H2,1H3,(H,14,18).
What are the key properties of N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide has a molecular weight of 273.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is sourced from PubChem (CID 953377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).