1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol

C11H16ClF3N6O2 — CID 118165980

IUPAC1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol
SMILESNc1nc(N2CCN(CC(O)COC(F)(F)F)CC2)nnc1Cl
InChIInChI=1S/C11H16ClF3N6O2/c12-8-9(16)17-10(19-18-8)21-3-1-20(2-4-21)5-7(22)6-23-11(13,14)15/h7,22H,1-6H2,(H2,16,17,19)
InChIKeyQFKHPMKJNZHFNV-UHFFFAOYSA-N
MW356.74 g/mol
LogP0.13
Rot. Bonds5

About 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol

1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol (PubChem CID 118165980) has the molecular formula C11H16ClF3N6O2 and a molecular weight of 356.74 g/mol. Its IUPAC name is 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol
PubChem CID118165980
Molecular FormulaC11H16ClF3N6O2
Molecular Weight356.74 g/mol
Exact Mass356.10
IUPAC Name1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol
SMILESNc1nc(N2CCN(CC(O)COC(F)(F)F)CC2)nnc1Cl
InChIInChI=1S/C11H16ClF3N6O2/c12-8-9(16)17-10(19-18-8)21-3-1-20(2-4-21)5-7(22)6-23-11(13,14)15/h7,22H,1-6H2,(H2,16,17,19)
InChIKeyQFKHPMKJNZHFNV-UHFFFAOYSA-N
XLogP0.13
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol?
The IUPAC name of 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol (CID 118165980) is 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol?
The canonical SMILES for 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol is Nc1nc(N2CCN(CC(O)COC(F)(F)F)CC2)nnc1Cl.
What is the InChIKey of 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol?
The InChIKey is QFKHPMKJNZHFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N6O2/c12-8-9(16)17-10(19-18-8)21-3-1-20(2-4-21)5-7(22)6-23-11(13,14)15/h7,22H,1-6H2,(H2,16,17,19).
What are the key properties of 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol?
1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol has a molecular weight of 356.74 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol is sourced from PubChem (CID 118165980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).