3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C19H20F6N6O4S — CID 155869550

IUPAC3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(Cc2nnn3c2CN(Cc2ccsc2)CCC3)cn1
InChIInChI=1S/C15H18N6S.2C2HF3O2/c1-4-19(8-13-2-7-22-11-13)10-15-14(17-18-21(15)5-1)9-20-6-3-16-12-20;2*3-2(4,5)1(6)7/h2-3,6-7,11-12H,1,4-5,8-10H2;2*(H,6,7)
InChIKeyIUVREJDZGYBSQA-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.26
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869550) has the molecular formula C19H20F6N6O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869550
Molecular FormulaC19H20F6N6O4S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(Cc2nnn3c2CN(Cc2ccsc2)CCC3)cn1
InChIInChI=1S/C15H18N6S.2C2HF3O2/c1-4-19(8-13-2-7-22-11-13)10-15-14(17-18-21(15)5-1)9-20-6-3-16-12-20;2*3-2(4,5)1(6)7/h2-3,6-7,11-12H,1,4-5,8-10H2;2*(H,6,7)
InChIKeyIUVREJDZGYBSQA-UHFFFAOYSA-N
XLogP3.26
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155869550) is 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(Cc2nnn3c2CN(Cc2ccsc2)CCC3)cn1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IUVREJDZGYBSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.2C2HF3O2/c1-4-19(8-13-2-7-22-11-13)10-15-14(17-18-21(15)5-1)9-20-6-3-16-12-20;2*3-2(4,5)1(6)7/h2-3,6-7,11-12H,1,4-5,8-10H2;2*(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).