1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid

C17H23F3N6O3S — CID 155857578

IUPAC1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCc1nnn2c1CN(Cc1ccsc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6OS.C2HF3O2/c1-19(2)15(22)16-8-13-14-10-20(9-12-4-7-23-11-12)5-3-6-21(14)18-17-13;3-2(4,5)1(6)7/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,22);(H,6,7)
InChIKeyFUQZCQXCXXZYRX-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.15
Rot. Bonds4

About 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155857578) has the molecular formula C17H23F3N6O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID155857578
Molecular FormulaC17H23F3N6O3S
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCc1nnn2c1CN(Cc1ccsc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6OS.C2HF3O2/c1-19(2)15(22)16-8-13-14-10-20(9-12-4-7-23-11-12)5-3-6-21(14)18-17-13;3-2(4,5)1(6)7/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,22);(H,6,7)
InChIKeyFUQZCQXCXXZYRX-UHFFFAOYSA-N
XLogP2.15
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 155857578) is 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NCc1nnn2c1CN(Cc1ccsc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FUQZCQXCXXZYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS.C2HF3O2/c1-19(2)15(22)16-8-13-14-10-20(9-12-4-7-23-11-12)5-3-6-21(14)18-17-13;3-2(4,5)1(6)7/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,22);(H,6,7).
What are the key properties of 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 448.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).