[3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone

C13H19N7O — CID 97405572

IUPAC[3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone
SMILESCN(C)Cc1nnc2n1CCCN(C(=O)c1cnc[nH]1)C2
InChIInChI=1S/C13H19N7O/c1-18(2)7-11-16-17-12-8-19(4-3-5-20(11)12)13(21)10-6-14-9-15-10/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)
InChIKeyKRKFRHWXNFHZQW-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.11
Rot. Bonds3

About [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone

[3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 97405572) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone
PubChem CID97405572
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name[3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone
SMILESCN(C)Cc1nnc2n1CCCN(C(=O)c1cnc[nH]1)C2
InChIInChI=1S/C13H19N7O/c1-18(2)7-11-16-17-12-8-19(4-3-5-20(11)12)13(21)10-6-14-9-15-10/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)
InChIKeyKRKFRHWXNFHZQW-UHFFFAOYSA-N
XLogP0.11
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone (CID 97405572) is [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone is CN(C)Cc1nnc2n1CCCN(C(=O)c1cnc[nH]1)C2.
What is the InChIKey of [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone?
The InChIKey is KRKFRHWXNFHZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O/c1-18(2)7-11-16-17-12-8-19(4-3-5-20(11)12)13(21)10-6-14-9-15-10/h6,9H,3-5,7-8H2,1-2H3,(H,14,15).
What are the key properties of [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone?
[3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 289.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 97405572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).