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

C12H13N5S — CID 17334054

IUPAC4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)c1nnc2sc(-c3ccc(N)cc3)nn12
InChIInChI=1S/C12H13N5S/c1-7(2)10-14-15-12-17(10)16-11(18-12)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKeyBXGQIOBKDQHGMM-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.56
Rot. Bonds2

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

4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 17334054) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID17334054
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)c1nnc2sc(-c3ccc(N)cc3)nn12
InChIInChI=1S/C12H13N5S/c1-7(2)10-14-15-12-17(10)16-11(18-12)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKeyBXGQIOBKDQHGMM-UHFFFAOYSA-N
XLogP2.56
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 17334054) is 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CC(C)c1nnc2sc(-c3ccc(N)cc3)nn12.
What is the InChIKey of 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is BXGQIOBKDQHGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-7(2)10-14-15-12-17(10)16-11(18-12)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3.
What are the key properties of 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 259.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 17334054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).