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

C12H20ClF3N6O2 — CID 118190060

IUPAC(2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)COCC(F)(F)F
InChIInChI=1S/C12H20ClF3N6O2/c1-21(5-8(23)6-24-7-12(14,15)16)3-4-22(2)11-18-10(17)9(13)19-20-11/h8,23H,3-7H2,1-2H3,(H2,17,18,20)/t8-/m0/s1
InChIKeyWYVXVLTYCLYNSN-QMMMGPOBSA-N
MW372.78 g/mol
LogP0.41
Rot. Bonds9

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

(2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 118190060) has the molecular formula C12H20ClF3N6O2 and a molecular weight of 372.78 g/mol. Its IUPAC name is (2S)-1-[2-[(5-amino-6-chloro-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-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID118190060
Molecular FormulaC12H20ClF3N6O2
Molecular Weight372.78 g/mol
Exact Mass372.13
IUPAC Name(2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)COCC(F)(F)F
InChIInChI=1S/C12H20ClF3N6O2/c1-21(5-8(23)6-24-7-12(14,15)16)3-4-22(2)11-18-10(17)9(13)19-20-11/h8,23H,3-7H2,1-2H3,(H2,17,18,20)/t8-/m0/s1
InChIKeyWYVXVLTYCLYNSN-QMMMGPOBSA-N
XLogP0.41
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(5-amino-6-chloro-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-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 118190060) is (2S)-1-[2-[(5-amino-6-chloro-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-chloro-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-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is CN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)COCC(F)(F)F.
What is the InChIKey of (2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is WYVXVLTYCLYNSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20ClF3N6O2/c1-21(5-8(23)6-24-7-12(14,15)16)3-4-22(2)11-18-10(17)9(13)19-20-11/h8,23H,3-7H2,1-2H3,(H2,17,18,20)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
(2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 372.78 g/mol, XLogP of 0.41, 9 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-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 118190060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).