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

C12H19ClF3N5O4 — CID 118166118

IUPAC1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol
SMILESNc1nc(NCC(O)COCCOCCOCC(F)(F)F)nnc1Cl
InChIInChI=1S/C12H19ClF3N5O4/c13-9-10(17)19-11(21-20-9)18-5-8(22)6-24-3-1-23-2-4-25-7-12(14,15)16/h8,22H,1-7H2,(H3,17,18,19,21)
InChIKeyATVGKIJCQDYOMA-UHFFFAOYSA-N
MW389.76 g/mol
LogP0.49
Rot. Bonds12

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

1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol (PubChem CID 118166118) has the molecular formula C12H19ClF3N5O4 and a molecular weight of 389.76 g/mol. Its IUPAC name is 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol
PubChem CID118166118
Molecular FormulaC12H19ClF3N5O4
Molecular Weight389.76 g/mol
Exact Mass389.11
IUPAC Name1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol
SMILESNc1nc(NCC(O)COCCOCCOCC(F)(F)F)nnc1Cl
InChIInChI=1S/C12H19ClF3N5O4/c13-9-10(17)19-11(21-20-9)18-5-8(22)6-24-3-1-23-2-4-25-7-12(14,15)16/h8,22H,1-7H2,(H3,17,18,19,21)
InChIKeyATVGKIJCQDYOMA-UHFFFAOYSA-N
XLogP0.49
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 50.49
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-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol?
The IUPAC name of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol (CID 118166118) is 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol?
The canonical SMILES for 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol is Nc1nc(NCC(O)COCCOCCOCC(F)(F)F)nnc1Cl.
What is the InChIKey of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol?
The InChIKey is ATVGKIJCQDYOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N5O4/c13-9-10(17)19-11(21-20-9)18-5-8(22)6-24-3-1-23-2-4-25-7-12(14,15)16/h8,22H,1-7H2,(H3,17,18,19,21).
What are the key properties of 1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol?
1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol has a molecular weight of 389.76 g/mol, XLogP of 0.49, 12 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-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 118166118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).