7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine

C17H17N3O3S2 — CID 66712630

IUPAC7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)c1ncc2ccc(-c3cccc(S(=O)(=O)CC4CC4)c3)n2n1
InChIInChI=1S/C17H17N3O3S2/c1-24(21)17-18-10-14-7-8-16(20(14)19-17)13-3-2-4-15(9-13)25(22,23)11-12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyPZXJHOOJRIIPRK-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.32
Rot. Bonds5

About 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine

7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 66712630) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID66712630
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
SMILESCS(=O)c1ncc2ccc(-c3cccc(S(=O)(=O)CC4CC4)c3)n2n1
InChIInChI=1S/C17H17N3O3S2/c1-24(21)17-18-10-14-7-8-16(20(14)19-17)13-3-2-4-15(9-13)25(22,23)11-12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyPZXJHOOJRIIPRK-UHFFFAOYSA-N
XLogP2.32
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine (CID 66712630) is 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine is CS(=O)c1ncc2ccc(-c3cccc(S(=O)(=O)CC4CC4)c3)n2n1.
What is the InChIKey of 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is PZXJHOOJRIIPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-24(21)17-18-10-14-7-8-16(20(14)19-17)13-3-2-4-15(9-13)25(22,23)11-12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3.
What are the key properties of 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine?
7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 375.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 66712630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).