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

C18H21N3OS — CID 66712666

IUPAC7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2ccc(-c3cccc(COC(C)(C)C)c3)n2n1
InChIInChI=1S/C18H21N3OS/c1-18(2,3)22-12-13-6-5-7-14(10-13)16-9-8-15-11-19-17(23-4)20-21(15)16/h5-11H,12H2,1-4H3
InChIKeyMGRBDGIPIPSDHC-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.43
Rot. Bonds4

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

7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 66712666) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID66712666
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2ccc(-c3cccc(COC(C)(C)C)c3)n2n1
InChIInChI=1S/C18H21N3OS/c1-18(2,3)22-12-13-6-5-7-14(10-13)16-9-8-15-11-19-17(23-4)20-21(15)16/h5-11H,12H2,1-4H3
InChIKeyMGRBDGIPIPSDHC-UHFFFAOYSA-N
XLogP4.43
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 66712666) is 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncc2ccc(-c3cccc(COC(C)(C)C)c3)n2n1.
What is the InChIKey of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is MGRBDGIPIPSDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-18(2,3)22-12-13-6-5-7-14(10-13)16-9-8-15-11-19-17(23-4)20-21(15)16/h5-11H,12H2,1-4H3.
What are the key properties of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 327.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 66712666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).