1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid

C93H90BrN15O9 — CID 158754163

IUPAC1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid
SMILESBrCc1ccc(-c2ccccc2)cc1.C.C#CC(=O)OC.COC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.[N-]=[N+]=NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32N6O3.C17H15N3O2.C16H13N3O2.C13H11Br.C13H11N3.C4H4O2.CH4/c1-19-15-26(32-28(37)38-29(3,4)5)31-20(2)24(19)16-30-27(36)25-18-35(34-33-25)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22;1-22-17(21)16-12-20(19-18-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;20-16(21)15-11-19(18-17-15)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;14-16-15-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-3-4(5)6-2;/h6-15,18H,16-17H2,1-5H3,(H,30,36)(H,31,32,37);2-10,12H,11H2,1H3;1-9,11H,10H2,(H,20,21);1-9H,10H2;1-9H,10H2;1H,2H3;1H4
InChIKeyINVVZLVQTJPSLK-UHFFFAOYSA-N
MW1641.74 g/mol
LogP19.59
Rot. Bonds20

About 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid

1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 158754163) has the molecular formula C93H90BrN15O9 and a molecular weight of 1641.74 g/mol. Its IUPAC name is 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID158754163
Molecular FormulaC93H90BrN15O9
Molecular Weight1641.74 g/mol
Exact Mass1639.62
IUPAC Name1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid
SMILESBrCc1ccc(-c2ccccc2)cc1.C.C#CC(=O)OC.COC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.[N-]=[N+]=NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32N6O3.C17H15N3O2.C16H13N3O2.C13H11Br.C13H11N3.C4H4O2.CH4/c1-19-15-26(32-28(37)38-29(3,4)5)31-20(2)24(19)16-30-27(36)25-18-35(34-33-25)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22;1-22-17(21)16-12-20(19-18-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;20-16(21)15-11-19(18-17-15)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;14-16-15-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-3-4(5)6-2;/h6-15,18H,16-17H2,1-5H3,(H,30,36)(H,31,32,37);2-10,12H,11H2,1H3;1-9,11H,10H2,(H,20,21);1-9H,10H2;1-9H,10H2;1H,2H3;1H4
InChIKeyINVVZLVQTJPSLK-UHFFFAOYSA-N
XLogP19.59
TPSA311.11 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.74
LogP ≤ 519.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]imidazole-4-carboxamide;tert-butyl N-[4,6-dimethyl-5-[[[1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl (Z)-3-(dimethylamino)-2-isocyanoprop-2-enoate;methyl 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]imidazole-4-carboxylate;[4-(pyrazol-1-ylmethyl)phenyl]methanamine;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 157211507
[4-(azidomethyl)phenyl]methanol;tert-butyl N-[5-[[[1-[[4-(chloromethyl)phenyl]methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;[4-(chloromethyl)phenyl]methanol;ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate;ethyl prop-2-ynoate;1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 161425053

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid (CID 158754163) is 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid is BrCc1ccc(-c2ccccc2)cc1.C.C#CC(=O)OC.COC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)nn1.[N-]=[N+]=NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is INVVZLVQTJPSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C17H15N3O2.C16H13N3O2.C13H11Br.C13H11N3.C4H4O2.CH4/c1-19-15-26(32-28(37)38-29(3,4)5)31-20(2)24(19)16-30-27(36)25-18-35(34-33-25)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22;1-22-17(21)16-12-20(19-18-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;20-16(21)15-11-19(18-17-15)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;14-16-15-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-3-4(5)6-2;/h6-15,18H,16-17H2,1-5H3,(H,30,36)(H,31,32,37);2-10,12H,11H2,1H3;1-9,11H,10H2,(H,20,21);1-9H,10H2;1-9H,10H2;1H,2H3;1H4.
What are the key properties of 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid?
1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 1641.74 g/mol, XLogP of 19.59, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-phenylbenzene;1-(bromomethyl)-4-phenylbenzene;tert-butyl N-[4,6-dimethyl-5-[[[1-[(4-phenylphenyl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate;methane;methyl 1-[(4-phenylphenyl)methyl]triazole-4-carboxylate;methyl prop-2-ynoate;1-[(4-phenylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158754163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).