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

C9H14ClF3N4 — CID 163340588

IUPAC3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
SMILESCl.FC(F)(F)CCc1nnc2n1CCNCC2
InChIInChI=1S/C9H13F3N4.ClH/c10-9(11,12)3-1-7-14-15-8-2-4-13-5-6-16(7)8;/h13H,1-6H2;1H
InChIKeyCUAQJPJMEWLVHF-UHFFFAOYSA-N
MW270.69 g/mol
LogP1.34
Rot. Bonds2

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

3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride (PubChem CID 163340588) has the molecular formula C9H14ClF3N4 and a molecular weight of 270.69 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
PubChem CID163340588
Molecular FormulaC9H14ClF3N4
Molecular Weight270.69 g/mol
Exact Mass270.09
IUPAC Name3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
SMILESCl.FC(F)(F)CCc1nnc2n1CCNCC2
InChIInChI=1S/C9H13F3N4.ClH/c10-9(11,12)3-1-7-14-15-8-2-4-13-5-6-16(7)8;/h13H,1-6H2;1H
InChIKeyCUAQJPJMEWLVHF-UHFFFAOYSA-N
XLogP1.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
The IUPAC name of 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride (CID 163340588) is 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride is Cl.FC(F)(F)CCc1nnc2n1CCNCC2.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
The InChIKey is CUAQJPJMEWLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4.ClH/c10-9(11,12)3-1-7-14-15-8-2-4-13-5-6-16(7)8;/h13H,1-6H2;1H.
What are the key properties of 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride has a molecular weight of 270.69 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride is sourced from PubChem (CID 163340588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).