1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid

C15H19N5O3S — CID 126824714

IUPAC1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)N2CCC(n3cc(C(=O)O)nn3)C2)cs1
InChIInChI=1S/C15H19N5O3S/c1-15(2,3)14-16-11(8-24-14)12(21)19-5-4-9(6-19)20-7-10(13(22)23)17-18-20/h7-9H,4-6H2,1-3H3,(H,22,23)
InChIKeyRFJOFMQWUQGXFB-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.82
Rot. Bonds3

About 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid

1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid (PubChem CID 126824714) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
PubChem CID126824714
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)N2CCC(n3cc(C(=O)O)nn3)C2)cs1
InChIInChI=1S/C15H19N5O3S/c1-15(2,3)14-16-11(8-24-14)12(21)19-5-4-9(6-19)20-7-10(13(22)23)17-18-20/h7-9H,4-6H2,1-3H3,(H,22,23)
InChIKeyRFJOFMQWUQGXFB-UHFFFAOYSA-N
XLogP1.82
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150
1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 138000312
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 154744231
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126853764
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid (CID 126824714) is 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid is CC(C)(C)c1nc(C(=O)N2CCC(n3cc(C(=O)O)nn3)C2)cs1.
What is the InChIKey of 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is RFJOFMQWUQGXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-15(2,3)14-16-11(8-24-14)12(21)19-5-4-9(6-19)20-7-10(13(22)23)17-18-20/h7-9H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 349.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 126824714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).