7-[(5-methylthiophen-2-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

C19H22F3N5O2S — CID 155857637

IUPAC7-[(5-methylthiophen-2-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
SMILESCc1ccc(CN2CCc3nnc(Cn4cccc4)n3CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5S.C2HF3O2/c1-14-4-5-15(23-14)12-21-9-6-16-18-19-17(22(16)11-10-21)13-20-7-2-3-8-20;3-2(4,5)1(6)7/h2-5,7-8H,6,9-13H2,1H3;(H,6,7)
InChIKeyJRKXHMDVZRTLGD-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.19
Rot. Bonds4

About 7-[(5-methylthiophen-2-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-[(5-methylthiophen-2-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 155857637) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-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-[(5-methylthiophen-2-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 CID155857637
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name7-[(5-methylthiophen-2-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
SMILESCc1ccc(CN2CCc3nnc(Cn4cccc4)n3CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5S.C2HF3O2/c1-14-4-5-15(23-14)12-21-9-6-16-18-19-17(22(16)11-10-21)13-20-7-2-3-8-20;3-2(4,5)1(6)7/h2-5,7-8H,6,9-13H2,1H3;(H,6,7)
InChIKeyJRKXHMDVZRTLGD-UHFFFAOYSA-N
XLogP3.19
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-2-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-[(5-methylthiophen-2-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 155857637) is 7-[(5-methylthiophen-2-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-[(5-methylthiophen-2-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-[(5-methylthiophen-2-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 Cc1ccc(CN2CCc3nnc(Cn4cccc4)n3CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(5-methylthiophen-2-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 JRKXHMDVZRTLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S.C2HF3O2/c1-14-4-5-15(23-14)12-21-9-6-16-18-19-17(22(16)11-10-21)13-20-7-2-3-8-20;3-2(4,5)1(6)7/h2-5,7-8H,6,9-13H2,1H3;(H,6,7).
What are the key properties of 7-[(5-methylthiophen-2-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-[(5-methylthiophen-2-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 441.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-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 155857637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).