1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C13H17N5O2S — CID 79311726

IUPAC1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCCc1nc(CN2CC(n3cc(C(=O)O)nn3)C2)cs1
InChIInChI=1S/C13H17N5O2S/c1-2-3-12-14-9(8-21-12)4-17-5-10(6-17)18-7-11(13(19)20)15-16-18/h7-8,10H,2-6H2,1H3,(H,19,20)
InChIKeyMJEJSPUEJHTIJG-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.44
Rot. Bonds6

About 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311726) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311726
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCCc1nc(CN2CC(n3cc(C(=O)O)nn3)C2)cs1
InChIInChI=1S/C13H17N5O2S/c1-2-3-12-14-9(8-21-12)4-17-5-10(6-17)18-7-11(13(19)20)15-16-18/h7-8,10H,2-6H2,1H3,(H,19,20)
InChIKeyMJEJSPUEJHTIJG-UHFFFAOYSA-N
XLogP1.44
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310698
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
1-[1-[2-(ethylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311995
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole
CID 63874067
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310197
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
N,N-diethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 86870585
3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784529
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79311726) is 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is CCCc1nc(CN2CC(n3cc(C(=O)O)nn3)C2)cs1.
What is the InChIKey of 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is MJEJSPUEJHTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-3-12-14-9(8-21-12)4-17-5-10(6-17)18-7-11(13(19)20)15-16-18/h7-8,10H,2-6H2,1H3,(H,19,20).
What are the key properties of 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).