5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine

C16H22N4S — CID 82167368

IUPAC5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine
SMILESCC(C)c1ccc2c(c1)sc1nnc(CCCCCN)n12
InChIInChI=1S/C16H22N4S/c1-11(2)12-7-8-13-14(10-12)21-16-19-18-15(20(13)16)6-4-3-5-9-17/h7-8,10-11H,3-6,9,17H2,1-2H3
InChIKeyBRJIYHIAYPMKNS-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.74
Rot. Bonds6

About 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine

5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine (PubChem CID 82167368) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine.

Molecular Properties

Compound Name5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine
PubChem CID82167368
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine
SMILESCC(C)c1ccc2c(c1)sc1nnc(CCCCCN)n12
InChIInChI=1S/C16H22N4S/c1-11(2)12-7-8-13-14(10-12)21-16-19-18-15(20(13)16)6-4-3-5-9-17/h7-8,10-11H,3-6,9,17H2,1-2H3
InChIKeyBRJIYHIAYPMKNS-UHFFFAOYSA-N
XLogP3.74
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine
CID 82167428
1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 82167369
3-(1-methyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 82333928
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
5-[5-(4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]pentan-1-amine
CID 82166818
3-(1-butyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 82333924
5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentan-1-amine
CID 61376855
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191676
5-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-1-amine
CID 62711428
4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
CID 82167434
6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine
CID 56724913
N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
CID 115201433

Frequently Asked Questions

What is the IUPAC name of 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine?
The IUPAC name of 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine (CID 82167368) is 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine.
What is the SMILES notation for 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine?
The canonical SMILES for 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine is CC(C)c1ccc2c(c1)sc1nnc(CCCCCN)n12.
What is the InChIKey of 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine?
The InChIKey is BRJIYHIAYPMKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11(2)12-7-8-13-14(10-12)21-16-19-18-15(20(13)16)6-4-3-5-9-17/h7-8,10-11H,3-6,9,17H2,1-2H3.
What are the key properties of 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine?
5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine has a molecular weight of 302.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine is sourced from PubChem (CID 82167368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).