7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C16H21N7 — CID 97405795

IUPAC7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1
InChIInChI=1S/C16H21N7/c1-20-13-17-10-14(20)11-22-7-4-15-18-19-16(23(15)9-8-22)12-21-5-2-3-6-21/h2-3,5-6,10,13H,4,7-9,11-12H2,1H3
InChIKeyVEFGXDYHEAPIEI-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.92
Rot. Bonds4

About 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 97405795) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID97405795
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1
InChIInChI=1S/C16H21N7/c1-20-13-17-10-14(20)11-22-7-4-15-18-19-16(23(15)9-8-22)12-21-5-2-3-6-21/h2-3,5-6,10,13H,4,7-9,11-12H2,1H3
InChIKeyVEFGXDYHEAPIEI-UHFFFAOYSA-N
XLogP0.92
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine dihydrochloride
CID 56909304
8-Pyrazin-2-yl-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519724
8-(5-Fluoropyrimidin-2-yl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519725
3,6-Bis(4-methyl-1h-imidazol-1-yl)pyridazine
CID 139030621
8-(5-Fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97413596
7-[(3-Methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857224
8-(Cyclopropylmethyl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519717
1,2-Dimethylimidazole;1,4-dimethylimidazole;1-methylpyrrole
CID 157299568
1,4-Dimethylimidazole;bis(1,3-dimethylpyrrole)
CID 157492890
Ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole
CID 157945054
1-Methylimidazole;1-methylpyrrole;1-methyltriazole
CID 158255525
1,4-Dimethylimidazole;bis(1,3-dimethylpyrrole);methane
CID 159068138

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 97405795) is 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1.
What is the InChIKey of 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is VEFGXDYHEAPIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7/c1-20-13-17-10-14(20)11-22-7-4-15-18-19-16(23(15)9-8-22)12-21-5-2-3-6-21/h2-3,5-6,10,13H,4,7-9,11-12H2,1H3.
What are the key properties of 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 311.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 97405795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).