N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C19H13ClN4O2 — CID 66710929

IUPACN-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESClc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)OCO5)nn23)c1
InChIInChI=1S/C19H13ClN4O2/c20-13-3-1-2-12(8-13)16-6-5-15-10-21-19(23-24(15)16)22-14-4-7-17-18(9-14)26-11-25-17/h1-10H,11H2,(H,22,23)
InChIKeyVKRJOSCWJFTVQU-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.52
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66710929) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66710929
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESClc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)OCO5)nn23)c1
InChIInChI=1S/C19H13ClN4O2/c20-13-3-1-2-12(8-13)16-6-5-15-10-21-19(23-24(15)16)22-14-4-7-17-18(9-14)26-11-25-17/h1-10H,11H2,(H,22,23)
InChIKeyVKRJOSCWJFTVQU-UHFFFAOYSA-N
XLogP4.52
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3H-1,2-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87399201
[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 66711226
[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66712747
2-[4-[3-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
CID 66711825
(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66710933
7-(3-chlorophenyl)-N-methylpyrrolo[2,1-f][1,2,4]triazine-2-sulfonamide
CID 67440708
N-(4-fluoro-3-morpholin-4-ylphenyl)-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711961
7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 56920453
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 66710717

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66710929) is N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is Clc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)OCO5)nn23)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is VKRJOSCWJFTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c20-13-3-1-2-12(8-13)16-6-5-15-10-21-19(23-24(15)16)22-14-4-7-17-18(9-14)26-11-25-17/h1-10H,11H2,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 364.79 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66710929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).