1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide

C17H18N8O2 — CID 126771645

About 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide

1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide (PubChem CID 126771645) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide
• PubChem CID: 126771645
• Molecular Formula: C17H18N8O2
• Molecular Weight: 366.39 g/mol
• Exact Mass: 366.16
• IUPAC Name: 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide
• SMILES: NC(=O)Cn1cc(C(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)nn1
• InChI: InChI=1S/C17H18N8O2/c18-14(26)10-24-9-13(20-23-24)17(27)19-12-5-3-11(4-6-12)8-16-22-21-15-2-1-7-25(15)16/h3-6,9H,1-2,7-8,10H2,(H2,18,26)(H,19,27)
• InChIKey: CDRWXBHFFWRBCE-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.39
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide?

The IUPAC name of 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide (CID 126771645) is 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide?

The canonical SMILES for 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide is NC(=O)Cn1cc(C(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)nn1.

What is the InChIKey of 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide?

The InChIKey is CDRWXBHFFWRBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2/c18-14(26)10-24-9-13(20-23-24)17(27)19-12-5-3-11(4-6-12)8-16-22-21-15-2-1-7-25(15)16/h3-6,9H,1-2,7-8,10H2,(H2,18,26)(H,19,27).

What are the key properties of 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide?

1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide has a molecular weight of 366.39 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 126771645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).