1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H15N7O2 — CID 79310197

IUPAC1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1nnc(CN2CC(n3cc(C(=O)O)nn3)C2)n1C
InChIInChI=1S/C11H15N7O2/c1-7-12-14-10(16(7)2)6-17-3-8(4-17)18-5-9(11(19)20)13-15-18/h5,8H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOWFDRLQAILKAPD-UHFFFAOYSA-N
MW277.29 g/mol
LogP-0.53
Rot. Bonds4

About 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310197) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310197
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1nnc(CN2CC(n3cc(C(=O)O)nn3)C2)n1C
InChIInChI=1S/C11H15N7O2/c1-7-12-14-10(16(7)2)6-17-3-8(4-17)18-5-9(11(19)20)13-15-18/h5,8H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOWFDRLQAILKAPD-UHFFFAOYSA-N
XLogP-0.53
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
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
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309694
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 102877541
1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 106819023
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
1-[1-[2-(1-methylpiperidin-2-yl)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310159
1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310698

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79310197) is 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is Cc1nnc(CN2CC(n3cc(C(=O)O)nn3)C2)n1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is OWFDRLQAILKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-7-12-14-10(16(7)2)6-17-3-8(4-17)18-5-9(11(19)20)13-15-18/h5,8H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).