3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride

C7H10ClF3N4 — CID 68810407

IUPAC3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
SMILESCl.FC(F)(F)c1nnc2n1CCCNC2
InChIInChI=1S/C7H9F3N4.ClH/c8-7(9,10)6-13-12-5-4-11-2-1-3-14(5)6;/h11H,1-4H2;1H
InChIKeyRDRGRBGZULXDRD-UHFFFAOYSA-N
MW242.63 g/mol
LogP1.21
Rot. Bonds

About 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride

3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride (PubChem CID 68810407) has the molecular formula C7H10ClF3N4 and a molecular weight of 242.63 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
PubChem CID68810407
Molecular FormulaC7H10ClF3N4
Molecular Weight242.63 g/mol
Exact Mass242.05
IUPAC Name3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
SMILESCl.FC(F)(F)c1nnc2n1CCCNC2
InChIInChI=1S/C7H9F3N4.ClH/c8-7(9,10)6-13-12-5-4-11-2-1-3-14(5)6;/h11H,1-4H2;1H
InChIKeyRDRGRBGZULXDRD-UHFFFAOYSA-N
XLogP1.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.63
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride?
The IUPAC name of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride (CID 68810407) is 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride.
What is the SMILES notation for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride?
The canonical SMILES for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride is Cl.FC(F)(F)c1nnc2n1CCCNC2.
What is the InChIKey of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride?
The InChIKey is RDRGRBGZULXDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4.ClH/c8-7(9,10)6-13-12-5-4-11-2-1-3-14(5)6;/h11H,1-4H2;1H.
What are the key properties of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride?
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride has a molecular weight of 242.63 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride is sourced from PubChem (CID 68810407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).