(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol

C18H21Cl2F3N6O2 — CID 118166329

IUPAC(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESNc1nc(N2CCN(C[C@H](O)COCC(F)(F)F)CC2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2F3N6O2/c19-13-3-1-2-12(14(13)20)15-16(24)25-17(27-26-15)29-6-4-28(5-7-29)8-11(30)9-31-10-18(21,22)23/h1-3,11,30H,4-10H2,(H2,24,25,27)/t11-/m0/s1
InChIKeyPHYCVMDKPNZUKK-NSHDSACASA-N
MW481.31 g/mol
LogP2.49
Rot. Bonds7

About (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol

(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 118166329) has the molecular formula C18H21Cl2F3N6O2 and a molecular weight of 481.31 g/mol. Its IUPAC name is (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID118166329
Molecular FormulaC18H21Cl2F3N6O2
Molecular Weight481.31 g/mol
Exact Mass480.11
IUPAC Name(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESNc1nc(N2CCN(C[C@H](O)COCC(F)(F)F)CC2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2F3N6O2/c19-13-3-1-2-12(14(13)20)15-16(24)25-17(27-26-15)29-6-4-28(5-7-29)8-11(30)9-31-10-18(21,22)23/h1-3,11,30H,4-10H2,(H2,24,25,27)/t11-/m0/s1
InChIKeyPHYCVMDKPNZUKK-NSHDSACASA-N
XLogP2.49
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 118166329) is (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol is Nc1nc(N2CCN(C[C@H](O)COCC(F)(F)F)CC2)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is PHYCVMDKPNZUKK-NSHDSACASA-N. The full InChI is InChI=1S/C18H21Cl2F3N6O2/c19-13-3-1-2-12(14(13)20)15-16(24)25-17(27-26-15)29-6-4-28(5-7-29)8-11(30)9-31-10-18(21,22)23/h1-3,11,30H,4-10H2,(H2,24,25,27)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 481.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 118166329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).