5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C11H12N6O3S — CID 79397913

IUPAC5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cn(C3CNC3)nn2)c1C(=O)O
InChIInChI=1S/C11H12N6O3S/c1-5-8(11(19)20)10(21-15-5)13-9(18)7-4-17(16-14-7)6-2-12-3-6/h4,6,12H,2-3H2,1H3,(H,13,18)(H,19,20)
InChIKeyLOPKGRKKBYXSIS-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.14
Rot. Bonds4

About 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397913) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397913
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cn(C3CNC3)nn2)c1C(=O)O
InChIInChI=1S/C11H12N6O3S/c1-5-8(11(19)20)10(21-15-5)13-9(18)7-4-17(16-14-7)6-2-12-3-6/h4,6,12H,2-3H2,1H3,(H,13,18)(H,19,20)
InChIKeyLOPKGRKKBYXSIS-UHFFFAOYSA-N
XLogP0.14
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(azetidin-3-yl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)triazole-4-carboxamide
CID 79326136
1-(azetidin-3-yl)-N-pentan-3-yltriazole-4-carboxamide
CID 79316819
1-(azetidin-3-yl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 79316576
1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
CID 79319395
1-(azetidin-3-yl)-N-(6-methylheptan-2-yl)triazole-4-carboxamide
CID 79316211
1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
CID 82756878
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-(azetidin-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)triazole-4-carboxamide
CID 79362782
5-[[2-(azetidin-3-yl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402488
1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
CID 79316829
1-(azetidin-3-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxamide
CID 79316363
methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954754

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397913) is 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2cn(C3CNC3)nn2)c1C(=O)O.
What is the InChIKey of 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is LOPKGRKKBYXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-5-8(11(19)20)10(21-15-5)13-9(18)7-4-17(16-14-7)6-2-12-3-6/h4,6,12H,2-3H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).