5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid

C19H16N4O2S — CID 139773556

IUPAC5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2cccc(C#Cc3nc(C4CCC4)cs3)c2)n1
InChIInChI=1S/C19H16N4O2S/c1-23-21-17(18(22-23)19(24)25)14-7-2-4-12(10-14)8-9-16-20-15(11-26-16)13-5-3-6-13/h2,4,7,10-11,13H,3,5-6H2,1H3,(H,24,25)
InChIKeyVHESQHYGHGXLAU-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.30
Rot. Bonds3

About 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid

5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid (PubChem CID 139773556) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid
PubChem CID139773556
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2cccc(C#Cc3nc(C4CCC4)cs3)c2)n1
InChIInChI=1S/C19H16N4O2S/c1-23-21-17(18(22-23)19(24)25)14-7-2-4-12(10-14)8-9-16-20-15(11-26-16)13-5-3-6-13/h2,4,7,10-11,13H,3,5-6H2,1H3,(H,24,25)
InChIKeyVHESQHYGHGXLAU-UHFFFAOYSA-N
XLogP3.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773659
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
CID 139773908
5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 139773648
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
CID 139773726
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
CID 139773533
methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
CID 139773966
5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773820
4-cyclobutyl-1,3-thiazole-2-carboxylic acid
CID 86646410

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid (CID 139773556) is 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid is Cn1nc(C(=O)O)c(-c2cccc(C#Cc3nc(C4CCC4)cs3)c2)n1.
What is the InChIKey of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid?
The InChIKey is VHESQHYGHGXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-23-21-17(18(22-23)19(24)25)14-7-2-4-12(10-14)8-9-16-20-15(11-26-16)13-5-3-6-13/h2,4,7,10-11,13H,3,5-6H2,1H3,(H,24,25).
What are the key properties of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid?
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid has a molecular weight of 364.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 139773556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).