2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C13H16F3N5S — CID 70726462

IUPAC2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESFC(F)(F)SCCn1ccnc1-c1cc2n(n1)CCCNC2
InChIInChI=1S/C13H16F3N5S/c14-13(15,16)22-7-6-20-5-3-18-12(20)11-8-10-9-17-2-1-4-21(10)19-11/h3,5,8,17H,1-2,4,6-7,9H2
InChIKeyOLMHUFXPKBJYKM-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.49
Rot. Bonds4

About 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 70726462) has the molecular formula C13H16F3N5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID70726462
Molecular FormulaC13H16F3N5S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESFC(F)(F)SCCn1ccnc1-c1cc2n(n1)CCCNC2
InChIInChI=1S/C13H16F3N5S/c14-13(15,16)22-7-6-20-5-3-18-12(20)11-8-10-9-17-2-1-4-21(10)19-11/h3,5,8,17H,1-2,4,6-7,9H2
InChIKeyOLMHUFXPKBJYKM-UHFFFAOYSA-N
XLogP2.49
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 70726462) is 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is FC(F)(F)SCCn1ccnc1-c1cc2n(n1)CCCNC2.
What is the InChIKey of 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is OLMHUFXPKBJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5S/c14-13(15,16)22-7-6-20-5-3-18-12(20)11-8-10-9-17-2-1-4-21(10)19-11/h3,5,8,17H,1-2,4,6-7,9H2.
What are the key properties of 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 331.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 70726462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).