7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C20H22F3N5O3S — CID 171693929

IUPAC7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3nnc(COc4ccccn4)n3CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c1-14-5-6-15(25-14)12-22-9-7-16-20-21-17(23(16)11-10-22)13-24-18-4-2-3-8-19-18;3-2(4,5)1(6)7/h2-6,8H,7,9-13H2,1H3;(H,6,7)
InChIKeyDWSVTAVSGFAIID-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.31
Rot. Bonds5

About 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 171693929) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID171693929
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3nnc(COc4ccccn4)n3CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c1-14-5-6-15(25-14)12-22-9-7-16-20-21-17(23(16)11-10-22)13-24-18-4-2-3-8-19-18;3-2(4,5)1(6)7/h2-6,8H,7,9-13H2,1H3;(H,6,7)
InChIKeyDWSVTAVSGFAIID-UHFFFAOYSA-N
XLogP3.31
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171694392
N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841954
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155855357
7-(furan-2-ylmethyl)-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745226
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696458
N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methoxy]acetamide
CID 97405245
[(2R)-oxolan-2-yl]-[3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 97405403
N,N-dimethyl-2-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746010
2-methoxy-1-[3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97405256
2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746013
(4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171695865
4-(4-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155829708

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-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-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 171693929) is 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-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-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-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-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCc3nnc(COc4ccccn4)n3CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is DWSVTAVSGFAIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.C2HF3O2/c1-14-5-6-15(25-14)12-22-9-7-16-20-21-17(23(16)11-10-22)13-24-18-4-2-3-8-19-18;3-2(4,5)1(6)7/h2-6,8H,7,9-13H2,1H3;(H,6,7).
What are the key properties of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-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 469.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-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 171693929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).