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

C11H13N7O3 — CID 79309108

IUPAC1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)n1cncn1
InChIInChI=1S/C11H13N7O3/c1-7(18-6-12-5-13-18)10(19)16-2-8(3-16)17-4-9(11(20)21)14-15-17/h4-8H,2-3H2,1H3,(H,20,21)
InChIKeyRLSBWNGJNXRDQB-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.79
Rot. Bonds4

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

1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309108) has the molecular formula C11H13N7O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309108
Molecular FormulaC11H13N7O3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)n1cncn1
InChIInChI=1S/C11H13N7O3/c1-7(18-6-12-5-13-18)10(19)16-2-8(3-16)17-4-9(11(20)21)14-15-17/h4-8H,2-3H2,1H3,(H,20,21)
InChIKeyRLSBWNGJNXRDQB-UHFFFAOYSA-N
XLogP-0.79
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309123
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311905
(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 114085472
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79309108) is 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is CC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)n1cncn1.
What is the InChIKey of 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is RLSBWNGJNXRDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O3/c1-7(18-6-12-5-13-18)10(19)16-2-8(3-16)17-4-9(11(20)21)14-15-17/h4-8H,2-3H2,1H3,(H,20,21).
What are the key properties of 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).