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

C14H18Cl2F3N9 — CID 155938510

IUPAC2-[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
SMILESCc1nc(-c2cn3c(n2)CCNCC3)n(-c2nc(C(F)(F)F)nn2C)n1.Cl.Cl
InChIInChI=1S/C14H16F3N9.2ClH/c1-8-19-11(9-7-25-6-5-18-4-3-10(25)20-9)26(22-8)13-21-12(14(15,16)17)23-24(13)2;;/h7,18H,3-6H2,1-2H3;2*1H
InChIKeyXWKCCLJVPZNFGU-UHFFFAOYSA-N
MW440.26 g/mol
LogP1.58
Rot. Bonds2

About 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

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 (PubChem CID 155938510) has the molecular formula C14H18Cl2F3N9 and a molecular weight of 440.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155938510
Molecular FormulaC14H18Cl2F3N9
Molecular Weight440.26 g/mol
Exact Mass439.10
IUPAC Name2-[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
SMILESCc1nc(-c2cn3c(n2)CCNCC3)n(-c2nc(C(F)(F)F)nn2C)n1.Cl.Cl
InChIInChI=1S/C14H16F3N9.2ClH/c1-8-19-11(9-7-25-6-5-18-4-3-10(25)20-9)26(22-8)13-21-12(14(15,16)17)23-24(13)2;;/h7,18H,3-6H2,1-2H3;2*1H
InChIKeyXWKCCLJVPZNFGU-UHFFFAOYSA-N
XLogP1.58
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-tert-butylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 63034204
2-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 96624056
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 166606228
1-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]piperazine
CID 82483118
N-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155917461
ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 162440075
6-piperazin-1-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 84809799
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
2-(1H-pyrrol-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 83636631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cn3c(n2)CCNCC3)n(-c2nc(C(F)(F)F)nn2C)n1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is XWKCCLJVPZNFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N9.2ClH/c1-8-19-11(9-7-25-6-5-18-4-3-10(25)20-9)26(22-8)13-21-12(14(15,16)17)23-24(13)2;;/h7,18H,3-6H2,1-2H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 440.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155938510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).