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

C12H15N5O — CID 105359732

IUPAC2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide
SMILESCC(N)c1ncn(CC(=O)Nc2ccccc2)n1
InChIInChI=1S/C12H15N5O/c1-9(13)12-14-8-17(16-12)7-11(18)15-10-5-3-2-4-6-10/h2-6,8-9H,7,13H2,1H3,(H,15,18)
InChIKeyNNXNACZBLAYOFZ-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.94
Rot. Bonds4

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

2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide (PubChem CID 105359732) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide
PubChem CID105359732
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide
SMILESCC(N)c1ncn(CC(=O)Nc2ccccc2)n1
InChIInChI=1S/C12H15N5O/c1-9(13)12-14-8-17(16-12)7-11(18)15-10-5-3-2-4-6-10/h2-6,8-9H,7,13H2,1H3,(H,15,18)
InChIKeyNNXNACZBLAYOFZ-UHFFFAOYSA-N
XLogP0.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.94
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-phenylacetamide?
The IUPAC name of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide (CID 105359732) is 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide is CC(N)c1ncn(CC(=O)Nc2ccccc2)n1.
What is the InChIKey of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide?
The InChIKey is NNXNACZBLAYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-9(13)12-14-8-17(16-12)7-11(18)15-10-5-3-2-4-6-10/h2-6,8-9H,7,13H2,1H3,(H,15,18).
What are the key properties of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide?
2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide has a molecular weight of 245.29 g/mol, XLogP of 0.94, 4 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-phenylacetamide is sourced from PubChem (CID 105359732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).