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

C12H12ClN5S — CID 17219458

IUPAC3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCCCc1nnc2sc(-c3ccc(N)cc3Cl)nn12
InChIInChI=1S/C12H12ClN5S/c1-2-3-10-15-16-12-18(10)17-11(19-12)8-5-4-7(14)6-9(8)13/h4-6H,2-3,14H2,1H3
InChIKeyNNCHYYSKNWPKBI-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.04
Rot. Bonds3

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

3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 17219458) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID17219458
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCCCc1nnc2sc(-c3ccc(N)cc3Cl)nn12
InChIInChI=1S/C12H12ClN5S/c1-2-3-10-15-16-12-18(10)17-11(19-12)8-5-4-7(14)6-9(8)13/h4-6H,2-3,14H2,1H3
InChIKeyNNCHYYSKNWPKBI-UHFFFAOYSA-N
XLogP3.04
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.04
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 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 17219458) is 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CCCc1nnc2sc(-c3ccc(N)cc3Cl)nn12.
What is the InChIKey of 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is NNCHYYSKNWPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-2-3-10-15-16-12-18(10)17-11(19-12)8-5-4-7(14)6-9(8)13/h4-6H,2-3,14H2,1H3.
What are the key properties of 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 293.78 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 17219458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).