2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide

C7H13N5O — CID 105359730

IUPAC2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc(C(C)N)n1
InChIInChI=1S/C7H13N5O/c1-5(8)7-10-4-12(11-7)3-6(13)9-2/h4-5H,3,8H2,1-2H3,(H,9,13)
InChIKeyDIIJDDNBVJHQGH-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.96
Rot. Bonds3

About 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide

2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide (PubChem CID 105359730) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide
PubChem CID105359730
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc(C(C)N)n1
InChIInChI=1S/C7H13N5O/c1-5(8)7-10-4-12(11-7)3-6(13)9-2/h4-5H,3,8H2,1-2H3,(H,9,13)
InChIKeyDIIJDDNBVJHQGH-UHFFFAOYSA-N
XLogP-0.96
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide (CID 105359730) is 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cnc(C(C)N)n1.
What is the InChIKey of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide?
The InChIKey is DIIJDDNBVJHQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-5(8)7-10-4-12(11-7)3-6(13)9-2/h4-5H,3,8H2,1-2H3,(H,9,13).
What are the key properties of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide?
2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide has a molecular weight of 183.21 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 105359730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).