4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline

C12H13N5OS — CID 114355260

IUPAC4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESCOCc1nnc2sc(Cc3ccc(N)cc3)nn12
InChIInChI=1S/C12H13N5OS/c1-18-7-10-14-15-12-17(10)16-11(19-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3
InChIKeyQOCJTOTYYRLRKC-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.51
Rot. Bonds4

About 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline

4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (PubChem CID 114355260) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
PubChem CID114355260
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESCOCc1nnc2sc(Cc3ccc(N)cc3)nn12
InChIInChI=1S/C12H13N5OS/c1-18-7-10-14-15-12-17(10)16-11(19-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3
InChIKeyQOCJTOTYYRLRKC-UHFFFAOYSA-N
XLogP1.51
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline
CID 114355179
3-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]phenol
CID 114356214
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106436
7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554823
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56869406
4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
CID 96669147
4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 114355224
4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048271
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355000

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The IUPAC name of 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (CID 114355260) is 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is COCc1nnc2sc(Cc3ccc(N)cc3)nn12.
What is the InChIKey of 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The InChIKey is QOCJTOTYYRLRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-18-7-10-14-15-12-17(10)16-11(19-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3.
What are the key properties of 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline has a molecular weight of 275.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is sourced from PubChem (CID 114355260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).