1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide

C9H12N6O2 — CID 114186214

IUPAC1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2ccno2)nn1
InChIInChI=1S/C9H12N6O2/c10-2-4-15-6-8(13-14-15)9(16)11-5-7-1-3-12-17-7/h1,3,6H,2,4-5,10H2,(H,11,16)
InChIKeyCXDGDEAWHBIHNU-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.85
Rot. Bonds5

About 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide (PubChem CID 114186214) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide
PubChem CID114186214
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2ccno2)nn1
InChIInChI=1S/C9H12N6O2/c10-2-4-15-6-8(13-14-15)9(16)11-5-7-1-3-12-17-7/h1,3,6H,2,4-5,10H2,(H,11,16)
InChIKeyCXDGDEAWHBIHNU-UHFFFAOYSA-N
XLogP-0.85
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide (CID 114186214) is 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide is NCCn1cc(C(=O)NCc2ccno2)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide?
The InChIKey is CXDGDEAWHBIHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c10-2-4-15-6-8(13-14-15)9(16)11-5-7-1-3-12-17-7/h1,3,6H,2,4-5,10H2,(H,11,16).
What are the key properties of 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide has a molecular weight of 236.23 g/mol, XLogP of -0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 114186214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).