2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone

C115H100N18O9S2 — CID 158870792

IUPAC2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone
SMILESC=C(N)c1ccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)c1ccccc1CC(=O)c1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.CS(=O)(=O)c1ccc(CCNC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.CS(=O)(=O)c1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C29H27N5O3S.C29H25N5O.C29H24N4O2.C28H24N4O3S/c1-38(36,37)24-14-12-21(13-15-24)16-18-30-29(35)28-32-27(31-20-22-8-4-2-5-9-22)26-25(17-19-34(26)33-28)23-10-6-3-7-11-23;1-20(30)23-14-12-21(13-15-23)18-26(35)28-32-29(31-19-22-8-4-2-5-9-22)27-25(16-17-34(27)33-28)24-10-6-3-7-11-24;1-20(34)24-15-9-8-14-23(24)18-26(35)28-31-29(30-19-21-10-4-2-5-11-21)27-25(16-17-33(27)32-28)22-12-6-3-7-13-22;1-36(34,35)23-14-8-11-21(17-23)18-25(33)27-30-28(29-19-20-9-4-2-5-10-20)26-24(15-16-32(26)31-27)22-12-6-3-7-13-22/h2-15,17,19H,16,18,20H2,1H3,(H,30,35)(H,31,32,33);2-17H,1,18-19,30H2,(H,31,32,33);2-17H,18-19H2,1H3,(H,30,31,32);2-17H,18-19H2,1H3,(H,29,30,31)
InChIKeyJBUXDDRRAHYSKH-UHFFFAOYSA-N
MW1942.32 g/mol
LogP20.22
Rot. Bonds33

About 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone

2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone (PubChem CID 158870792) has the molecular formula C115H100N18O9S2 and a molecular weight of 1942.32 g/mol. Its IUPAC name is 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone
PubChem CID158870792
Molecular FormulaC115H100N18O9S2
Molecular Weight1942.32 g/mol
Exact Mass1940.74
IUPAC Name2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone
SMILESC=C(N)c1ccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)c1ccccc1CC(=O)c1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.CS(=O)(=O)c1ccc(CCNC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.CS(=O)(=O)c1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C29H27N5O3S.C29H25N5O.C29H24N4O2.C28H24N4O3S/c1-38(36,37)24-14-12-21(13-15-24)16-18-30-29(35)28-32-27(31-20-22-8-4-2-5-9-22)26-25(17-19-34(26)33-28)23-10-6-3-7-11-23;1-20(30)23-14-12-21(13-15-23)18-26(35)28-32-29(31-19-22-8-4-2-5-9-22)27-25(16-17-34(27)33-28)24-10-6-3-7-11-24;1-20(34)24-15-9-8-14-23(24)18-26(35)28-31-29(30-19-21-10-4-2-5-11-21)27-25(16-17-33(27)32-28)22-12-6-3-7-13-22;1-36(34,35)23-14-8-11-21(17-23)18-25(33)27-30-28(29-19-20-9-4-2-5-10-20)26-24(15-16-32(26)31-27)22-12-6-3-7-13-22/h2-15,17,19H,16,18,20H2,1H3,(H,30,35)(H,31,32,33);2-17H,1,18-19,30H2,(H,31,32,33);2-17H,18-19H2,1H3,(H,30,31,32);2-17H,18-19H2,1H3,(H,29,30,31)
InChIKeyJBUXDDRRAHYSKH-UHFFFAOYSA-N
XLogP20.22
TPSA360.56 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001942.32
LogP ≤ 520.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone (CID 158870792) is 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone is C=C(N)c1ccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)c1ccccc1CC(=O)c1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.CS(=O)(=O)c1ccc(CCNC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.CS(=O)(=O)c1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone?
The InChIKey is JBUXDDRRAHYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S.C29H25N5O.C29H24N4O2.C28H24N4O3S/c1-38(36,37)24-14-12-21(13-15-24)16-18-30-29(35)28-32-27(31-20-22-8-4-2-5-9-22)26-25(17-19-34(26)33-28)23-10-6-3-7-11-23;1-20(30)23-14-12-21(13-15-23)18-26(35)28-32-29(31-19-22-8-4-2-5-9-22)27-25(16-17-34(27)33-28)24-10-6-3-7-11-24;1-20(34)24-15-9-8-14-23(24)18-26(35)28-31-29(30-19-21-10-4-2-5-11-21)27-25(16-17-33(27)32-28)22-12-6-3-7-13-22;1-36(34,35)23-14-8-11-21(17-23)18-25(33)27-30-28(29-19-20-9-4-2-5-10-20)26-24(15-16-32(26)31-27)22-12-6-3-7-13-22/h2-15,17,19H,16,18,20H2,1H3,(H,30,35)(H,31,32,33);2-17H,1,18-19,30H2,(H,31,32,33);2-17H,18-19H2,1H3,(H,30,31,32);2-17H,18-19H2,1H3,(H,29,30,31).
What are the key properties of 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone?
2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone has a molecular weight of 1942.32 g/mol, XLogP of 20.22, 33 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenyl)-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;2-[4-(1-aminoethenyl)phenyl]-1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanone;4-(benzylamino)-N-[2-(4-methylsulfonylphenyl)ethyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxamide;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(3-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 158870792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).