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

C13H15N5S — CID 96669147

IUPAC4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
SMILESCC(C)c1nn2c(Cc3ccc(N)cc3)nnc2s1
InChIInChI=1S/C13H15N5S/c1-8(2)12-17-18-11(15-16-13(18)19-12)7-9-3-5-10(14)6-4-9/h3-6,8H,7,14H2,1-2H3
InChIKeyPCCWICUVLVDIIW-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.48
Rot. Bonds3

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

4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline (PubChem CID 96669147) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
PubChem CID96669147
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
SMILESCC(C)c1nn2c(Cc3ccc(N)cc3)nnc2s1
InChIInChI=1S/C13H15N5S/c1-8(2)12-17-18-11(15-16-13(18)19-12)7-9-3-5-10(14)6-4-9/h3-6,8H,7,14H2,1-2H3
InChIKeyPCCWICUVLVDIIW-UHFFFAOYSA-N
XLogP2.48
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82484120
3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355260
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
3-benzyl-6-[1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56866497
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56871330
4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 91679149
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17334054
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593

Frequently Asked Questions

What is the IUPAC name of 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline?
The IUPAC name of 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline (CID 96669147) is 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline?
The canonical SMILES for 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline is CC(C)c1nn2c(Cc3ccc(N)cc3)nnc2s1.
What is the InChIKey of 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline?
The InChIKey is PCCWICUVLVDIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-8(2)12-17-18-11(15-16-13(18)19-12)7-9-3-5-10(14)6-4-9/h3-6,8H,7,14H2,1-2H3.
What are the key properties of 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline?
4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline has a molecular weight of 273.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 96669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).