2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid

C12H20N4O2 — CID 116684013

IUPAC2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid
SMILESCCCn1ncnc1CN1CC(C(C)C(=O)O)C1
InChIInChI=1S/C12H20N4O2/c1-3-4-16-11(13-8-14-16)7-15-5-10(6-15)9(2)12(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyJFFREYVYOJJETL-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.84
Rot. Bonds6

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

2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 116684013) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid
PubChem CID116684013
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid
SMILESCCCn1ncnc1CN1CC(C(C)C(=O)O)C1
InChIInChI=1S/C12H20N4O2/c1-3-4-16-11(13-8-14-16)7-15-5-10(6-15)9(2)12(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyJFFREYVYOJJETL-UHFFFAOYSA-N
XLogP0.84
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 115537106
methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 113331061
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915
2-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 81007785
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 99957532
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529
(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 77078962
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115451
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461773
2-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684166

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid (CID 116684013) is 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid is CCCn1ncnc1CN1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid?
The InChIKey is JFFREYVYOJJETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-4-16-11(13-8-14-16)7-15-5-10(6-15)9(2)12(17)18/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid?
2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 252.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).