2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C16H17N3O2 — CID 136501889

IUPAC2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn2c1
InChIInChI=1S/C16H17N3O2/c1-10-8-13-15(20)17-14(18-19(13)9-10)11-4-6-12(7-5-11)16(2,3)21/h4-9,21H,1-3H3,(H,17,18,20)
InChIKeyQNLQDXLNFJEHGG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.23
Rot. Bonds2

About 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136501889) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136501889
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn2c1
InChIInChI=1S/C16H17N3O2/c1-10-8-13-15(20)17-14(18-19(13)9-10)11-4-6-12(7-5-11)16(2,3)21/h4-9,21H,1-3H3,(H,17,18,20)
InChIKeyQNLQDXLNFJEHGG-UHFFFAOYSA-N
XLogP2.23
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136501889) is 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn2c1.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QNLQDXLNFJEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-8-13-15(20)17-14(18-19(13)9-10)11-4-6-12(7-5-11)16(2,3)21/h4-9,21H,1-3H3,(H,17,18,20).
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 283.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136501889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).