2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

C16H25N7O2 — CID 91910903

IUPAC2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(C)cc1CN(C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C16H25N7O2/c1-11-12(9-21(3)18-11)8-20(2)15(24)10-23-16(25)22-7-6-13(17)4-5-14(22)19-23/h9,13H,4-8,10,17H2,1-3H3
InChIKeyWEXMJJGUOLUMIF-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.59
Rot. Bonds4

About 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 91910903) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID91910903
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(C)cc1CN(C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C16H25N7O2/c1-11-12(9-21(3)18-11)8-20(2)15(24)10-23-16(25)22-7-6-13(17)4-5-14(22)19-23/h9,13H,4-8,10,17H2,1-3H3
InChIKeyWEXMJJGUOLUMIF-UHFFFAOYSA-N
XLogP-0.59
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 91910903) is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is Cc1nn(C)cc1CN(C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2.
What is the InChIKey of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is WEXMJJGUOLUMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-11-12(9-21(3)18-11)8-20(2)15(24)10-23-16(25)22-7-6-13(17)4-5-14(22)19-23/h9,13H,4-8,10,17H2,1-3H3.
What are the key properties of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 347.42 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 91910903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).