2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid

C11H17N5O3 — CID 79317005

IUPAC2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H17N5O3/c1-3-9(11(18)19)15(2)10(17)8-6-16(14-13-8)7-4-12-5-7/h6-7,9,12H,3-5H2,1-2H3,(H,18,19)
InChIKeyRWUTXKHHSONQIH-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.64
Rot. Bonds5

About 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid

2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid (PubChem CID 79317005) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid
PubChem CID79317005
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H17N5O3/c1-3-9(11(18)19)15(2)10(17)8-6-16(14-13-8)7-4-12-5-7/h6-7,9,12H,3-5H2,1-2H3,(H,18,19)
InChIKeyRWUTXKHHSONQIH-UHFFFAOYSA-N
XLogP-0.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-3-yl)-N-(1-cyanopropan-2-yl)-N-methyltriazole-4-carboxamide
CID 79316224
N-butan-2-yl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119737731
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
CID 116590705
2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-propylamino]acetic acid
CID 79316931
1-(azetidin-3-yl)-N-pentan-3-yltriazole-4-carboxamide
CID 79316819
1-(azetidin-3-yl)-N-(3-hydroxypropyl)-N-methyltriazole-4-carboxamide
CID 114230177
1-(azetidin-3-yl)-N-cyclopropyl-N-(2-methylpropyl)triazole-4-carboxamide
CID 79316126
1-(azetidin-3-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyltriazole-4-carboxamide
CID 79316701
1-(azetidin-3-yl)-N,N-bis(2-methoxyethyl)triazole-4-carboxamide
CID 79317057
1-(azetidin-3-yl)-N-ethyl-N-(2-methoxyethyl)triazole-4-carboxamide
CID 79315991
1-(azetidin-3-yl)-N-(3-hydroxypropyl)-N-propan-2-yltriazole-4-carboxamide
CID 79316371
1-(azetidin-3-yl)-N-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 79316298

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid (CID 79317005) is 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid?
The InChIKey is RWUTXKHHSONQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-3-9(11(18)19)15(2)10(17)8-6-16(14-13-8)7-4-12-5-7/h6-7,9,12H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid?
2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid has a molecular weight of 267.29 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 79317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).