8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C15H19F3N6O4S — CID 171672846

IUPAC8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCn2c(nnc2Cn2cccn2)C1
InChIInChI=1S/C13H18N6O2S.C2HF3O2/c20-22(21,11-3-4-11)18-7-2-8-19-12(15-16-13(19)10-18)9-17-6-1-5-14-17;3-2(4,5)1(6)7/h1,5-6,11H,2-4,7-10H2;(H,6,7)
InChIKeyGWIBGXQIORDIAW-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.85
Rot. Bonds4

About 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 171672846) has the molecular formula C15H19F3N6O4S and a molecular weight of 436.42 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID171672846
Molecular FormulaC15H19F3N6O4S
Molecular Weight436.42 g/mol
Exact Mass436.11
IUPAC Name8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCn2c(nnc2Cn2cccn2)C1
InChIInChI=1S/C13H18N6O2S.C2HF3O2/c20-22(21,11-3-4-11)18-7-2-8-19-12(15-16-13(19)10-18)9-17-6-1-5-14-17;3-2(4,5)1(6)7/h1,5-6,11H,2-4,7-10H2;(H,6,7)
InChIKeyGWIBGXQIORDIAW-UHFFFAOYSA-N
XLogP0.85
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(Cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155863110
2-(Dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687968
2-(Dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171693074
8-Methylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519744
8-Ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519745
8-Cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519746
7-Ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 97519964

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 171672846) is 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCn2c(nnc2Cn2cccn2)C1.
What is the InChIKey of 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is GWIBGXQIORDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S.C2HF3O2/c20-22(21,11-3-4-11)18-7-2-8-19-12(15-16-13(19)10-18)9-17-6-1-5-14-17;3-2(4,5)1(6)7/h1,5-6,11H,2-4,7-10H2;(H,6,7).
What are the key properties of 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 436.42 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).