1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C14H15ClN4O2 — CID 106819023

IUPAC1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1ccc(CN2CC(n3cc(C(=O)O)nn3)C2)cc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-9-2-3-10(4-12(9)15)5-18-6-11(7-18)19-8-13(14(20)21)16-17-19/h2-4,8,11H,5-7H2,1H3,(H,20,21)
InChIKeySWRHQYPVYPPRQA-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.00
Rot. Bonds4

About 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 106819023) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID106819023
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1ccc(CN2CC(n3cc(C(=O)O)nn3)C2)cc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-9-2-3-10(4-12(9)15)5-18-6-11(7-18)19-8-13(14(20)21)16-17-19/h2-4,8,11H,5-7H2,1H3,(H,20,21)
InChIKeySWRHQYPVYPPRQA-UHFFFAOYSA-N
XLogP2.00
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 102877541
1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311302
1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104800474
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310197
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310906
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309694
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-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 106819023) is 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is Cc1ccc(CN2CC(n3cc(C(=O)O)nn3)C2)cc1Cl.
What is the InChIKey of 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is SWRHQYPVYPPRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-9-2-3-10(4-12(9)15)5-18-6-11(7-18)19-8-13(14(20)21)16-17-19/h2-4,8,11H,5-7H2,1H3,(H,20,21).
What are the key properties of 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 106819023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).