1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid

C11H15N5O3 — CID 103255652

IUPAC1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESCc1noc(C)c1CNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H15N5O3/c1-7-9(8(2)19-14-7)5-12-3-4-16-6-10(11(17)18)13-15-16/h6,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyVNSXYWKLTCMPPN-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.37
Rot. Bonds6

About 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103255652) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103255652
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESCc1noc(C)c1CNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H15N5O3/c1-7-9(8(2)19-14-7)5-12-3-4-16-6-10(11(17)18)13-15-16/h6,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyVNSXYWKLTCMPPN-UHFFFAOYSA-N
XLogP0.37
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
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N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
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1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
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1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
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1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-ethylpropanamide
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1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
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1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid (CID 103255652) is 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid is Cc1noc(C)c1CNCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is VNSXYWKLTCMPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-7-9(8(2)19-14-7)5-12-3-4-16-6-10(11(17)18)13-15-16/h6,12H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103255652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).