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

C18H23Cl2F3N6O2 — CID 118166256

IUPAC(2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCN(CCN(C)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)COCC(F)(F)F
InChIInChI=1S/C18H23Cl2F3N6O2/c1-28(8-11(30)9-31-10-18(21,22)23)6-7-29(2)17-25-16(24)15(26-27-17)12-4-3-5-13(19)14(12)20/h3-5,11,30H,6-10H2,1-2H3,(H2,24,25,27)/t11-/m0/s1
InChIKeyNWGKGCQFZUZIOH-NSHDSACASA-N
MW483.32 g/mol
LogP2.74
Rot. Bonds10

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

(2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 118166256) has the molecular formula C18H23Cl2F3N6O2 and a molecular weight of 483.32 g/mol. Its IUPAC name is (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID118166256
Molecular FormulaC18H23Cl2F3N6O2
Molecular Weight483.32 g/mol
Exact Mass482.12
IUPAC Name(2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCN(CCN(C)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)COCC(F)(F)F
InChIInChI=1S/C18H23Cl2F3N6O2/c1-28(8-11(30)9-31-10-18(21,22)23)6-7-29(2)17-25-16(24)15(26-27-17)12-4-3-5-13(19)14(12)20/h3-5,11,30H,6-10H2,1-2H3,(H2,24,25,27)/t11-/m0/s1
InChIKeyNWGKGCQFZUZIOH-NSHDSACASA-N
XLogP2.74
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-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-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 118166256) is (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is CN(CCN(C)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)COCC(F)(F)F.
What is the InChIKey of (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is NWGKGCQFZUZIOH-NSHDSACASA-N. The full InChI is InChI=1S/C18H23Cl2F3N6O2/c1-28(8-11(30)9-31-10-18(21,22)23)6-7-29(2)17-25-16(24)15(26-27-17)12-4-3-5-13(19)14(12)20/h3-5,11,30H,6-10H2,1-2H3,(H2,24,25,27)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
(2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 483.32 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 118166256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).