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

C13H13N5O2S2 — CID 2028019

IUPACN-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nn3cnnc3s2)cc1
InChIInChI=1S/C13H13N5O2S2/c1-20-10-4-2-9(3-5-10)15-11(19)6-7-21-13-17-18-8-14-16-12(18)22-13/h2-5,8H,6-7H2,1H3,(H,15,19)
InChIKeyIMEIOGKMLCWHIG-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.32
Rot. Bonds6

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

N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide (PubChem CID 2028019) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide
PubChem CID2028019
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC NameN-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nn3cnnc3s2)cc1
InChIInChI=1S/C13H13N5O2S2/c1-20-10-4-2-9(3-5-10)15-11(19)6-7-21-13-17-18-8-14-16-12(18)22-13/h2-5,8H,6-7H2,1H3,(H,15,19)
InChIKeyIMEIOGKMLCWHIG-UHFFFAOYSA-N
XLogP2.32
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17383488
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 2976248
N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 5299638
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
N-(4-methoxyphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17344254
N-(4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 60529197
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8674430

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide (CID 2028019) is N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide is COc1ccc(NC(=O)CCSc2nn3cnnc3s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide?
The InChIKey is IMEIOGKMLCWHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-20-10-4-2-9(3-5-10)15-11(19)6-7-21-13-17-18-8-14-16-12(18)22-13/h2-5,8H,6-7H2,1H3,(H,15,19).
What are the key properties of N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide?
N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide has a molecular weight of 335.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanyl)propanamide is sourced from PubChem (CID 2028019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).