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

C12H13N5O3S — CID 138000312

IUPAC1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESCc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H13N5O3S/c1-7-9(6-21-14-7)11(18)16-3-2-8(4-16)17-5-10(12(19)20)13-15-17/h5-6,8H,2-4H2,1H3,(H,19,20)
InChIKeyFMQKJKOYSMBJIG-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.83
Rot. Bonds3

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

1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid (PubChem CID 138000312) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
PubChem CID138000312
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESCc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H13N5O3S/c1-7-9(6-21-14-7)11(18)16-3-2-8(4-16)17-5-10(12(19)20)13-15-17/h5-6,8H,2-4H2,1H3,(H,19,20)
InChIKeyFMQKJKOYSMBJIG-UHFFFAOYSA-N
XLogP0.83
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-tert-butyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 126824714
1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 136552055
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 154744231
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150
[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126853764

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid (CID 138000312) is 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid is Cc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is FMQKJKOYSMBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-9(6-21-14-7)11(18)16-3-2-8(4-16)17-5-10(12(19)20)13-15-17/h5-6,8H,2-4H2,1H3,(H,19,20).
What are the key properties of 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 138000312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).