4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid

C13H17N3O2S — CID 82166743

IUPAC4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid
SMILESCC1CCc2c(sc3nnc(CCCC(=O)O)n23)C1
InChIInChI=1S/C13H17N3O2S/c1-8-5-6-9-10(7-8)19-13-15-14-11(16(9)13)3-2-4-12(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyAIHWDBRLXRBAQU-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.32
Rot. Bonds4

About 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid

4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid (PubChem CID 82166743) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid
PubChem CID82166743
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid
SMILESCC1CCc2c(sc3nnc(CCCC(=O)O)n23)C1
InChIInChI=1S/C13H17N3O2S/c1-8-5-6-9-10(7-8)19-13-15-14-11(16(9)13)3-2-4-12(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyAIHWDBRLXRBAQU-UHFFFAOYSA-N
XLogP2.32
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid
CID 82035118
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
3-(14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)propanoic acid
CID 4885987
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
2-(4-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036084
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pentanoic acid
CID 81057903
4-(4-cyclopentyl-1-methylimidazol-2-yl)butanoic acid
CID 84699542
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377066

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid?
The IUPAC name of 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid (CID 82166743) is 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid?
The canonical SMILES for 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid is CC1CCc2c(sc3nnc(CCCC(=O)O)n23)C1.
What is the InChIKey of 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid?
The InChIKey is AIHWDBRLXRBAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-5-6-9-10(7-8)19-13-15-14-11(16(9)13)3-2-4-12(17)18/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid?
4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid has a molecular weight of 279.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid is sourced from PubChem (CID 82166743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).