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

C18H22F3N7O2 — CID 155857224

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;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,5-6,10,13H,4,7-9,11-12H2,1H3;(H,6,7)
InChIKeyAUFGFJWBLUSQAS-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.55
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;2,2,2-trifluoroacetic acid

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 (PubChem CID 155857224) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID155857224
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
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;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,5-6,10,13H,4,7-9,11-12H2,1H3;(H,6,7)
InChIKeyAUFGFJWBLUSQAS-UHFFFAOYSA-N
XLogP1.55
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742636
7-[(6-Methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826457
7-[(1-Methylpyrazol-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 155843855
N-methyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155856847
N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155856943
8-(Cyclopropylmethyl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857193
8-[(1-Methylpyrazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155869524
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
8-[(1-Methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97413614

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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 155857224) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is Cn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is AUFGFJWBLUSQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,5-6,10,13H,4,7-9,11-12H2,1H3;(H,6,7).
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;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 425.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).