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

C11H17ClF3N5O4 — CID 118166117

IUPAC1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol
SMILESNc1nc(NCC(O)COCCOCCOC(F)(F)F)nnc1Cl
InChIInChI=1S/C11H17ClF3N5O4/c12-8-9(16)18-10(20-19-8)17-5-7(21)6-23-2-1-22-3-4-24-11(13,14)15/h7,21H,1-6H2,(H3,16,17,18,20)
InChIKeyGIZMFUVQHARRJZ-UHFFFAOYSA-N
MW375.74 g/mol
LogP0.45
Rot. Bonds11

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

1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol (PubChem CID 118166117) has the molecular formula C11H17ClF3N5O4 and a molecular weight of 375.74 g/mol. Its IUPAC name is 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol
PubChem CID118166117
Molecular FormulaC11H17ClF3N5O4
Molecular Weight375.74 g/mol
Exact Mass375.09
IUPAC Name1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol
SMILESNc1nc(NCC(O)COCCOCCOC(F)(F)F)nnc1Cl
InChIInChI=1S/C11H17ClF3N5O4/c12-8-9(16)18-10(20-19-8)17-5-7(21)6-23-2-1-22-3-4-24-11(13,14)15/h7,21H,1-6H2,(H3,16,17,18,20)
InChIKeyGIZMFUVQHARRJZ-UHFFFAOYSA-N
XLogP0.45
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol?
The IUPAC name of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol (CID 118166117) is 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol.
What is the SMILES notation for 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol?
The canonical SMILES for 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol is Nc1nc(NCC(O)COCCOCCOC(F)(F)F)nnc1Cl.
What is the InChIKey of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol?
The InChIKey is GIZMFUVQHARRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N5O4/c12-8-9(16)18-10(20-19-8)17-5-7(21)6-23-2-1-22-3-4-24-11(13,14)15/h7,21H,1-6H2,(H3,16,17,18,20).
What are the key properties of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol?
1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol has a molecular weight of 375.74 g/mol, XLogP of 0.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 118166117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).