3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C12H20ClF3N6O — CID 120811188

IUPAC3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1cncn1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N6O.ClH/c13-12(14,15)10(20-5-2-16-3-6-20)7-18-11(22)1-4-21-9-17-8-19-21;/h8-10,16H,1-7H2,(H,18,22);1H
InChIKeyCSCJZPFEYKSXCT-UHFFFAOYSA-N
MW356.78 g/mol
LogP0.04
Rot. Bonds6

About 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120811188) has the molecular formula C12H20ClF3N6O and a molecular weight of 356.78 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120811188
Molecular FormulaC12H20ClF3N6O
Molecular Weight356.78 g/mol
Exact Mass356.13
IUPAC Name3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1cncn1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N6O.ClH/c13-12(14,15)10(20-5-2-16-3-6-20)7-18-11(22)1-4-21-9-17-8-19-21;/h8-10,16H,1-7H2,(H,18,22);1H
InChIKeyCSCJZPFEYKSXCT-UHFFFAOYSA-N
XLogP0.04
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120811188) is 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCn1cncn1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is CSCJZPFEYKSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6O.ClH/c13-12(14,15)10(20-5-2-16-3-6-20)7-18-11(22)1-4-21-9-17-8-19-21;/h8-10,16H,1-7H2,(H,18,22);1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 356.78 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120811188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).