7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine

C18H21N3O3S — CID 66712170

IUPAC7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine
SMILESCC(C)(C)OCc1cccc(-c2ccc3cnc(S(C)(=O)=O)nn23)c1
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)24-12-13-6-5-7-14(10-13)16-9-8-15-11-19-17(20-21(15)16)25(4,22)23/h5-11H,12H2,1-4H3
InChIKeyPHYFFTVZTHQWNO-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.11
Rot. Bonds4

About 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine

7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 66712170) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID66712170
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine
SMILESCC(C)(C)OCc1cccc(-c2ccc3cnc(S(C)(=O)=O)nn23)c1
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)24-12-13-6-5-7-14(10-13)16-9-8-15-11-19-17(20-21(15)16)25(4,22)23/h5-11H,12H2,1-4H3
InChIKeyPHYFFTVZTHQWNO-UHFFFAOYSA-N
XLogP3.11
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine with MolForge

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Related Compounds

US10214537, Example 319
CID 132210108
7-(2-Fluoro-6-methoxy-phenyl)-2-methanesulfinyl-pyrrolo[2,1-f][1,2,4]triazine
CID 66711254
7-(4-Fluoro-2-methoxyphenyl)-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
CID 66711648
2-Methylsulfinyl-7-[2-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazine
CID 66712516
6-Methyl-3-[3-(trifluoromethoxymethyl)phenyl]imidazo[1,2-b]pyridazine
CID 155111006
1-[4-Methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-methylsulfonylpyrrolo[1,2-d][1,2,4]triazine
CID 176551241
3-[3-(Methoxymethyl)phenyl]-5-methylsulfonyltriazolo[4,5-d]pyrimidine
CID 57755543
3-[3-(2-Methoxyethoxymethyl)phenyl]-5-methylsulfonyltriazolo[4,5-d]pyrimidine
CID 57755650
2-Methanesulfinyl-7-(2-methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazine
CID 66710791
2-Methanesulfinyl-7-(6-methoxy-pyridin-3-yl)-pyrrolo[2,1-f][1,2,4]triazine
CID 66710847
7-Methoxy-2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole
CID 66710942
N-(3-{2-[4-(4-ethyl-morpholin-2-yl)-phenylamino]-pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)methanesulfonamide
CID 66711079

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine (CID 66712170) is 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine is CC(C)(C)OCc1cccc(-c2ccc3cnc(S(C)(=O)=O)nn23)c1.
What is the InChIKey of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is PHYFFTVZTHQWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(2,3)24-12-13-6-5-7-14(10-13)16-9-8-15-11-19-17(20-21(15)16)25(4,22)23/h5-11H,12H2,1-4H3.
What are the key properties of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine?
7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 359.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 66712170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).