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

C8H11ClF3N5O2 — CID 118166154

IUPAC(2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESNc1nc(NC[C@H](O)COCC(F)(F)F)nnc1Cl
InChIInChI=1S/C8H11ClF3N5O2/c9-5-6(13)15-7(17-16-5)14-1-4(18)2-19-3-8(10,11)12/h4,18H,1-3H2,(H3,13,14,15,17)/t4-/m0/s1
InChIKeyWMIKYUPPMHACFU-BYPYZUCNSA-N
MW301.66 g/mol
LogP0.46
Rot. Bonds6

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

(2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 118166154) has the molecular formula C8H11ClF3N5O2 and a molecular weight of 301.66 g/mol. Its IUPAC name is (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID118166154
Molecular FormulaC8H11ClF3N5O2
Molecular Weight301.66 g/mol
Exact Mass301.06
IUPAC Name(2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESNc1nc(NC[C@H](O)COCC(F)(F)F)nnc1Cl
InChIInChI=1S/C8H11ClF3N5O2/c9-5-6(13)15-7(17-16-5)14-1-4(18)2-19-3-8(10,11)12/h4,18H,1-3H2,(H3,13,14,15,17)/t4-/m0/s1
InChIKeyWMIKYUPPMHACFU-BYPYZUCNSA-N
XLogP0.46
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 118166154) is (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is Nc1nc(NC[C@H](O)COCC(F)(F)F)nnc1Cl.
What is the InChIKey of (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is WMIKYUPPMHACFU-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11ClF3N5O2/c9-5-6(13)15-7(17-16-5)14-1-4(18)2-19-3-8(10,11)12/h4,18H,1-3H2,(H3,13,14,15,17)/t4-/m0/s1.
What are the key properties of (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
(2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 301.66 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 118166154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).