2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide

C16H18N7O2+ — CID 140704014

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide
SMILESCC(C)n1ncnc1-n1c[n+]2c(n1)-c1cc(C(N)=O)ccc1OCC2
InChIInChI=1S/C16H17N7O2/c1-10(2)23-16(18-8-19-23)22-9-21-5-6-25-13-4-3-11(14(17)24)7-12(13)15(21)20-22/h3-4,7-10H,5-6H2,1-2H3,(H-,17,24)/p+1
InChIKeyJXTUIIXJZCJPKZ-UHFFFAOYSA-O
MW340.37 g/mol
LogP0.49
Rot. Bonds3

About 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide (PubChem CID 140704014) has the molecular formula C16H18N7O2+ and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide
PubChem CID140704014
Molecular FormulaC16H18N7O2+
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide
SMILESCC(C)n1ncnc1-n1c[n+]2c(n1)-c1cc(C(N)=O)ccc1OCC2
InChIInChI=1S/C16H17N7O2/c1-10(2)23-16(18-8-19-23)22-9-21-5-6-25-13-4-3-11(14(17)24)7-12(13)15(21)20-22/h3-4,7-10H,5-6H2,1-2H3,(H-,17,24)/p+1
InChIKeyJXTUIIXJZCJPKZ-UHFFFAOYSA-O
XLogP0.49
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide (CID 140704014) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide is CC(C)n1ncnc1-n1c[n+]2c(n1)-c1cc(C(N)=O)ccc1OCC2.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide?
The InChIKey is JXTUIIXJZCJPKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N7O2/c1-10(2)23-16(18-8-19-23)22-9-21-5-6-25-13-4-3-11(14(17)24)7-12(13)15(21)20-22/h3-4,7-10H,5-6H2,1-2H3,(H-,17,24)/p+1.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide is sourced from PubChem (CID 140704014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).