1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol

C18H19F3N4O3 — CID 170139395

IUPAC1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol
SMILESCOc1ccc(-c2nnc(NCC(C)(C)O)n3cccc23)c(OC(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O3/c1-17(2,26)10-22-16-24-23-15(13-5-4-8-25(13)16)12-7-6-11(27-3)9-14(12)28-18(19,20)21/h4-9,26H,10H2,1-3H3,(H,22,24)
InChIKeyUZJKNVSNDKHYTQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.49
Rot. Bonds6

About 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol

1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol (PubChem CID 170139395) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol
PubChem CID170139395
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol
SMILESCOc1ccc(-c2nnc(NCC(C)(C)O)n3cccc23)c(OC(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O3/c1-17(2,26)10-22-16-24-23-15(13-5-4-8-25(13)16)12-7-6-11(27-3)9-14(12)28-18(19,20)21/h4-9,26H,10H2,1-3H3,(H,22,24)
InChIKeyUZJKNVSNDKHYTQ-UHFFFAOYSA-N
XLogP3.49
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol (CID 170139395) is 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol is COc1ccc(-c2nnc(NCC(C)(C)O)n3cccc23)c(OC(F)(F)F)c1.
What is the InChIKey of 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol?
The InChIKey is UZJKNVSNDKHYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-17(2,26)10-22-16-24-23-15(13-5-4-8-25(13)16)12-7-6-11(27-3)9-14(12)28-18(19,20)21/h4-9,26H,10H2,1-3H3,(H,22,24).
What are the key properties of 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol?
1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol has a molecular weight of 396.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 170139395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).