1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride

C97H96BrCl3N10O10S — CID 164988367

IUPAC1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride
SMILESC=CCCc1ccccc1Br.C=CCCc1ccccc1C(O)c1ccccn1.C=CCCc1ccccc1C(c1ccccn1)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.C=CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCOc1ccccc1C(Cl)c1ccccn1.O=Cc1ccccn1.O=S(Cl)Cl
InChIInChI=1S/C33H32N4O3.C17H17N3O3.C16H17NO.C15H14ClNO.C10H11Br.C6H5NO.Cl2OS/c1-3-5-15-26-16-9-10-17-27(26)30(28-18-11-12-20-34-28)37-24-35(21-4-2)33(39)31-32(29(38)19-22-36(31)37)40-23-25-13-7-6-8-14-25;1-2-9-19-12-18-20-10-8-14(21)16(15(20)17(19)22)23-11-13-6-4-3-5-7-13;1-2-3-8-13-9-4-5-10-14(13)16(18)15-11-6-7-12-17-15;1-2-11-18-14-9-4-3-7-12(14)15(16)13-8-5-6-10-17-13;1-2-3-6-9-7-4-5-8-10(9)11;8-5-6-3-1-2-4-7-6;1-4(2)3/h3-4,6-14,16-20,22,30H,1-2,5,15,21,23-24H2;2-8,10,18H,1,9,11-12H2;2,4-7,9-12,16,18H,1,3,8H2;2-10,15H,1,11H2;2,4-5,7-8H,1,3,6H2;1-5H;
InChIKeyGMMQKBLTZVAIFI-UHFFFAOYSA-N
MW1780.22 g/mol
LogP19.60
Rot. Bonds30

About 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride

1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride (PubChem CID 164988367) has the molecular formula C97H96BrCl3N10O10S and a molecular weight of 1780.22 g/mol. Its IUPAC name is 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride.

Molecular Properties

Compound Name1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride
PubChem CID164988367
Molecular FormulaC97H96BrCl3N10O10S
Molecular Weight1780.22 g/mol
Exact Mass1776.53
IUPAC Name1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride
SMILESC=CCCc1ccccc1Br.C=CCCc1ccccc1C(O)c1ccccn1.C=CCCc1ccccc1C(c1ccccn1)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.C=CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCOc1ccccc1C(Cl)c1ccccn1.O=Cc1ccccn1.O=S(Cl)Cl
InChIInChI=1S/C33H32N4O3.C17H17N3O3.C16H17NO.C15H14ClNO.C10H11Br.C6H5NO.Cl2OS/c1-3-5-15-26-16-9-10-17-27(26)30(28-18-11-12-20-34-28)37-24-35(21-4-2)33(39)31-32(29(38)19-22-36(31)37)40-23-25-13-7-6-8-14-25;1-2-9-19-12-18-20-10-8-14(21)16(15(20)17(19)22)23-11-13-6-4-3-5-7-13;1-2-3-8-13-9-4-5-10-14(13)16(18)15-11-6-7-12-17-15;1-2-11-18-14-9-4-3-7-12(14)15(16)13-8-5-6-10-17-13;1-2-3-6-9-7-4-5-8-10(9)11;8-5-6-3-1-2-4-7-6;1-4(2)3/h3-4,6-14,16-20,22,30H,1-2,5,15,21,23-24H2;2-8,10,18H,1,9,11-12H2;2,4-7,9-12,16,18H,1,3,8H2;2-10,15H,1,11H2;2,4-5,7-8H,1,3,6H2;1-5H;
InChIKeyGMMQKBLTZVAIFI-UHFFFAOYSA-N
XLogP19.60
TPSA233.51 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001780.22
LogP ≤ 519.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride
CID 165111078
5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 156780511
3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione
CID 165098452
5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 148829592
3-ethyl-1-[(R)-(4-fluoro-2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167283196
3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane
CID 165018253
N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
CID 70368497
3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 156901067
4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 58489013
(3R)-11-phenylmethoxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680784

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride?
The IUPAC name of 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride (CID 164988367) is 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride.
What is the SMILES notation for 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride?
The canonical SMILES for 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride is C=CCCc1ccccc1Br.C=CCCc1ccccc1C(O)c1ccccn1.C=CCCc1ccccc1C(c1ccccn1)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.C=CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCOc1ccccc1C(Cl)c1ccccn1.O=Cc1ccccn1.O=S(Cl)Cl.
What is the InChIKey of 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride?
The InChIKey is GMMQKBLTZVAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3.C17H17N3O3.C16H17NO.C15H14ClNO.C10H11Br.C6H5NO.Cl2OS/c1-3-5-15-26-16-9-10-17-27(26)30(28-18-11-12-20-34-28)37-24-35(21-4-2)33(39)31-32(29(38)19-22-36(31)37)40-23-25-13-7-6-8-14-25;1-2-9-19-12-18-20-10-8-14(21)16(15(20)17(19)22)23-11-13-6-4-3-5-7-13;1-2-3-8-13-9-4-5-10-14(13)16(18)15-11-6-7-12-17-15;1-2-11-18-14-9-4-3-7-12(14)15(16)13-8-5-6-10-17-13;1-2-3-6-9-7-4-5-8-10(9)11;8-5-6-3-1-2-4-7-6;1-4(2)3/h3-4,6-14,16-20,22,30H,1-2,5,15,21,23-24H2;2-8,10,18H,1,9,11-12H2;2,4-7,9-12,16,18H,1,3,8H2;2-10,15H,1,11H2;2,4-5,7-8H,1,3,6H2;1-5H;.
What are the key properties of 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride?
1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride has a molecular weight of 1780.22 g/mol, XLogP of 19.60, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-but-3-enylbenzene;(2-but-3-enylphenyl)-pyridin-2-ylmethanol;1-[(2-but-3-enylphenyl)-pyridin-2-ylmethyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enoxyphenyl)methyl]pyridine;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;pyridine-2-carbaldehyde;thionyl dichloride is sourced from PubChem (CID 164988367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).