2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride

C14H20Cl2N8 — CID 155938765

IUPAC2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride
SMILESCc1nc(-c2cn3c(n2)CCNCC3)n(-c2cnn(C)c2)n1.Cl.Cl
InChIInChI=1S/C14H18N8.2ClH/c1-10-17-14(22(19-10)11-7-16-20(2)8-11)12-9-21-6-5-15-4-3-13(21)18-12;;/h7-9,15H,3-6H2,1-2H3;2*1H
InChIKeyVKOSARGFBKNHOQ-UHFFFAOYSA-N
MW371.28 g/mol
LogP1.16
Rot. Bonds2

About 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride

2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride (PubChem CID 155938765) has the molecular formula C14H20Cl2N8 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride
PubChem CID155938765
Molecular FormulaC14H20Cl2N8
Molecular Weight371.28 g/mol
Exact Mass370.12
IUPAC Name2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride
SMILESCc1nc(-c2cn3c(n2)CCNCC3)n(-c2cnn(C)c2)n1.Cl.Cl
InChIInChI=1S/C14H18N8.2ClH/c1-10-17-14(22(19-10)11-7-16-20(2)8-11)12-9-21-6-5-15-4-3-13(21)18-12;;/h7-9,15H,3-6H2,1-2H3;2*1H
InChIKeyVKOSARGFBKNHOQ-UHFFFAOYSA-N
XLogP1.16
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride
CID 155938510
2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
CID 155499928
5-methoxy-2-methyl-4-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]pyridine
CID 146040427
4-[[4-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]furan-2-yl]methyl]morpholine
CID 138387566
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
4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 156513153
2-methyl-1-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 79786449
1-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]piperazine
CID 82483118
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
CID 155941106
6-chloro-2-[2-(1-methylpyrazol-4-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]imidazo[1,2-a]pyridine
CID 138379098
N-(2-methylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;dihydrochloride
CID 155972943
pyrrolidin-1-yl(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
CID 155915231

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride?
The IUPAC name of 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride (CID 155938765) is 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride.
What is the SMILES notation for 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride?
The canonical SMILES for 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride is Cc1nc(-c2cn3c(n2)CCNCC3)n(-c2cnn(C)c2)n1.Cl.Cl.
What is the InChIKey of 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride?
The InChIKey is VKOSARGFBKNHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8.2ClH/c1-10-17-14(22(19-10)11-7-16-20(2)8-11)12-9-21-6-5-15-4-3-13(21)18-12;;/h7-9,15H,3-6H2,1-2H3;2*1H.
What are the key properties of 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride?
2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride has a molecular weight of 371.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 155938765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).