2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid

C12H19N5O4 — CID 102658850

IUPAC2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid
SMILESCC(NC(=O)N1CC(C)(OCC(=O)O)C1)c1nncn1C
InChIInChI=1S/C12H19N5O4/c1-8(10-15-13-7-16(10)3)14-11(20)17-5-12(2,6-17)21-4-9(18)19/h7-8H,4-6H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyQXADGGYCSWVXJR-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.24
Rot. Bonds5

About 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid (PubChem CID 102658850) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid
PubChem CID102658850
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid
SMILESCC(NC(=O)N1CC(C)(OCC(=O)O)C1)c1nncn1C
InChIInChI=1S/C12H19N5O4/c1-8(10-15-13-7-16(10)3)14-11(20)17-5-12(2,6-17)21-4-9(18)19/h7-8H,4-6H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyQXADGGYCSWVXJR-UHFFFAOYSA-N
XLogP-0.24
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147886
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922
4-(2-amino-2-oxoethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-carboxamide
CID 71892968
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
2-[1-[1-(diethylamino)propan-2-ylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658836
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 94120064
2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62118143
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780468
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid (CID 102658850) is 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid is CC(NC(=O)N1CC(C)(OCC(=O)O)C1)c1nncn1C.
What is the InChIKey of 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is QXADGGYCSWVXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-8(10-15-13-7-16(10)3)14-11(20)17-5-12(2,6-17)21-4-9(18)19/h7-8H,4-6H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 297.31 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).