1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid

C89H73ClF9N17O15 — CID 159445879

IUPAC1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid
SMILESC#Cc1cc2ccc(C)cc2cn1.CCOC(=O)C#Cc1cc2ccc(C)cc2cn1.CCOC(=O)Cl.CCOC(=O)c1n[nH]nc1-c1cc2ccc(OC(F)(F)F)cc2cn1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(OC(F)(F)F)cc2cn1.COc1ccc(CN=[N+]=[N-])cc1.O=C(O)c1n[nH]nc1-c1cc2ccc(OC(F)(F)F)cc2cn1
InChIInChI=1S/C23H19F3N4O4.C15H11F3N4O3.C15H13NO2.C13H7F3N4O3.C12H9N.C8H9N3O.C3H5ClO2/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-7-17(32-2)8-5-14)19-11-15-6-9-18(34-23(24,25)26)10-16(15)12-27-19;1-2-24-14(23)13-12(20-22-21-13)11-6-8-3-4-10(25-15(16,17)18)5-9(8)7-19-11;1-3-18-15(17)7-6-14-9-12-5-4-11(2)8-13(12)10-16-14;14-13(15,16)23-8-2-1-6-4-9(17-5-7(6)3-8)10-11(12(21)22)19-20-18-10;1-3-12-7-10-5-4-9(2)6-11(10)8-13-12;1-12-8-4-2-7(3-5-8)6-10-11-9;1-2-6-3(4)5/h4-12H,3,13H2,1-2H3;3-7H,2H2,1H3,(H,20,21,22);4-5,8-10H,3H2,1-2H3;1-5H,(H,21,22)(H,18,19,20);1,4-8H,2H3;2-5H,6H2,1H3;2H2,1H3
InChIKeyLSTHFPDPPZKBRW-UHFFFAOYSA-N
MW1827.10 g/mol
LogP19.21
Rot. Bonds19

About 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid

1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid (PubChem CID 159445879) has the molecular formula C89H73ClF9N17O15 and a molecular weight of 1827.10 g/mol. Its IUPAC name is 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid
PubChem CID159445879
Molecular FormulaC89H73ClF9N17O15
Molecular Weight1827.10 g/mol
Exact Mass1825.50
IUPAC Name1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid
SMILESC#Cc1cc2ccc(C)cc2cn1.CCOC(=O)C#Cc1cc2ccc(C)cc2cn1.CCOC(=O)Cl.CCOC(=O)c1n[nH]nc1-c1cc2ccc(OC(F)(F)F)cc2cn1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(OC(F)(F)F)cc2cn1.COc1ccc(CN=[N+]=[N-])cc1.O=C(O)c1n[nH]nc1-c1cc2ccc(OC(F)(F)F)cc2cn1
InChIInChI=1S/C23H19F3N4O4.C15H11F3N4O3.C15H13NO2.C13H7F3N4O3.C12H9N.C8H9N3O.C3H5ClO2/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-7-17(32-2)8-5-14)19-11-15-6-9-18(34-23(24,25)26)10-16(15)12-27-19;1-2-24-14(23)13-12(20-22-21-13)11-6-8-3-4-10(25-15(16,17)18)5-9(8)7-19-11;1-3-18-15(17)7-6-14-9-12-5-4-11(2)8-13(12)10-16-14;14-13(15,16)23-8-2-1-6-4-9(17-5-7(6)3-8)10-11(12(21)22)19-20-18-10;1-3-12-7-10-5-4-9(2)6-11(10)8-13-12;1-12-8-4-2-7(3-5-8)6-10-11-9;1-2-6-3(4)5/h4-12H,3,13H2,1-2H3;3-7H,2H2,1H3,(H,20,21,22);4-5,8-10H,3H2,1-2H3;1-5H,(H,21,22)(H,18,19,20);1,4-8H,2H3;2-5H,6H2,1H3;2H2,1H3
InChIKeyLSTHFPDPPZKBRW-UHFFFAOYSA-N
XLogP19.21
TPSA415.71 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.10
LogP ≤ 519.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid (CID 159445879) is 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid is C#Cc1cc2ccc(C)cc2cn1.CCOC(=O)C#Cc1cc2ccc(C)cc2cn1.CCOC(=O)Cl.CCOC(=O)c1n[nH]nc1-c1cc2ccc(OC(F)(F)F)cc2cn1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(OC(F)(F)F)cc2cn1.COc1ccc(CN=[N+]=[N-])cc1.O=C(O)c1n[nH]nc1-c1cc2ccc(OC(F)(F)F)cc2cn1.
What is the InChIKey of 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?
The InChIKey is LSTHFPDPPZKBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4.C15H11F3N4O3.C15H13NO2.C13H7F3N4O3.C12H9N.C8H9N3O.C3H5ClO2/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-7-17(32-2)8-5-14)19-11-15-6-9-18(34-23(24,25)26)10-16(15)12-27-19;1-2-24-14(23)13-12(20-22-21-13)11-6-8-3-4-10(25-15(16,17)18)5-9(8)7-19-11;1-3-18-15(17)7-6-14-9-12-5-4-11(2)8-13(12)10-16-14;14-13(15,16)23-8-2-1-6-4-9(17-5-7(6)3-8)10-11(12(21)22)19-20-18-10;1-3-12-7-10-5-4-9(2)6-11(10)8-13-12;1-12-8-4-2-7(3-5-8)6-10-11-9;1-2-6-3(4)5/h4-12H,3,13H2,1-2H3;3-7H,2H2,1H3,(H,20,21,22);4-5,8-10H,3H2,1-2H3;1-5H,(H,21,22)(H,18,19,20);1,4-8H,2H3;2-5H,6H2,1H3;2H2,1H3.
What are the key properties of 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?
1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 1827.10 g/mol, XLogP of 19.21, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-methoxybenzene;ethyl carbonochloridate;ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethoxy)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 3-(7-methylisoquinolin-3-yl)prop-2-ynoate;ethyl 5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate;3-ethynyl-7-methylisoquinoline;5-[7-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 159445879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).