3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

C7H12N6O3 — CID 106236686

IUPAC3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)COCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C7H12N6O3/c8-4(14)3-16-2-1-10-6(15)5-11-7(9)13-12-5/h1-3H2,(H2,8,14)(H,10,15)(H3,9,11,12,13)
InChIKeyAQPFRXPYHJRIBQ-UHFFFAOYSA-N
MW228.21 g/mol
LogP-2.38
Rot. Bonds6

About 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 106236686) has the molecular formula C7H12N6O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID106236686
Molecular FormulaC7H12N6O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)COCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C7H12N6O3/c8-4(14)3-16-2-1-10-6(15)5-11-7(9)13-12-5/h1-3H2,(H2,8,14)(H,10,15)(H3,9,11,12,13)
InChIKeyAQPFRXPYHJRIBQ-UHFFFAOYSA-N
XLogP-2.38
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 106236686) is 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is NC(=O)COCCNC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AQPFRXPYHJRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O3/c8-4(14)3-16-2-1-10-6(15)5-11-7(9)13-12-5/h1-3H2,(H2,8,14)(H,10,15)(H3,9,11,12,13).
What are the key properties of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 228.21 g/mol, XLogP of -2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 106236686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).