2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

C18H22N8O — CID 155501966

IUPAC2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCc1ccc(-c2nc(-c3cn4c(n3)CCNCC4)n(C3CCOC3)n2)nn1
InChIInChI=1S/C18H22N8O/c1-12-2-3-14(23-22-12)17-21-18(26(24-17)13-5-9-27-11-13)15-10-25-8-7-19-6-4-16(25)20-15/h2-3,10,13,19H,4-9,11H2,1H3
InChIKeyKFNRIUOCFIYZRU-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.01
Rot. Bonds3

About 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (PubChem CID 155501966) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
PubChem CID155501966
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCc1ccc(-c2nc(-c3cn4c(n3)CCNCC4)n(C3CCOC3)n2)nn1
InChIInChI=1S/C18H22N8O/c1-12-2-3-14(23-22-12)17-21-18(26(24-17)13-5-9-27-11-13)15-10-25-8-7-19-6-4-16(25)20-15/h2-3,10,13,19H,4-9,11H2,1H3
InChIKeyKFNRIUOCFIYZRU-UHFFFAOYSA-N
XLogP1.01
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The IUPAC name of 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (CID 155501966) is 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is Cc1ccc(-c2nc(-c3cn4c(n3)CCNCC4)n(C3CCOC3)n2)nn1.
What is the InChIKey of 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The InChIKey is KFNRIUOCFIYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-12-2-3-14(23-22-12)17-21-18(26(24-17)13-5-9-27-11-13)15-10-25-8-7-19-6-4-16(25)20-15/h2-3,10,13,19H,4-9,11H2,1H3.
What are the key properties of 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine has a molecular weight of 366.43 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methylpyridazin-3-yl)-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 155501966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).