5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane

C39H48N8O6 — CID 160587865

IUPAC5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane
SMILESC.C#Cc1ccc(N(C)C)cc1.COc1cc(-n2nncc2-c2ccc(N(C)C)cc2)cc(OC)c1OC.COc1cc(N=[N+]=[N-])cc(OC)c1OC
InChIInChI=1S/C19H22N4O3.C10H11N.C9H11N3O3.CH4/c1-22(2)14-8-6-13(7-9-14)16-12-20-21-23(16)15-10-17(24-3)19(26-5)18(11-15)25-4;1-4-9-5-7-10(8-6-9)11(2)3;1-13-7-4-6(11-12-10)5-8(14-2)9(7)15-3;/h6-12H,1-5H3;1,5-8H,2-3H3;4-5H,1-3H3;1H4
InChIKeyRCPVJQSMKUVPKD-UHFFFAOYSA-N
MW724.86 g/mol
LogP8.05
Rot. Bonds11

About 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane

5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane (PubChem CID 160587865) has the molecular formula C39H48N8O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane.

Molecular Properties

Compound Name5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane
PubChem CID160587865
Molecular FormulaC39H48N8O6
Molecular Weight724.86 g/mol
Exact Mass724.37
IUPAC Name5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane
SMILESC.C#Cc1ccc(N(C)C)cc1.COc1cc(-n2nncc2-c2ccc(N(C)C)cc2)cc(OC)c1OC.COc1cc(N=[N+]=[N-])cc(OC)c1OC
InChIInChI=1S/C19H22N4O3.C10H11N.C9H11N3O3.CH4/c1-22(2)14-8-6-13(7-9-14)16-12-20-21-23(16)15-10-17(24-3)19(26-5)18(11-15)25-4;1-4-9-5-7-10(8-6-9)11(2)3;1-13-7-4-6(11-12-10)5-8(14-2)9(7)15-3;/h6-12H,1-5H3;1,5-8H,2-3H3;4-5H,1-3H3;1H4
InChIKeyRCPVJQSMKUVPKD-UHFFFAOYSA-N
XLogP8.05
TPSA141.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane?
The IUPAC name of 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane (CID 160587865) is 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane.
What is the SMILES notation for 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane?
The canonical SMILES for 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane is C.C#Cc1ccc(N(C)C)cc1.COc1cc(-n2nncc2-c2ccc(N(C)C)cc2)cc(OC)c1OC.COc1cc(N=[N+]=[N-])cc(OC)c1OC.
What is the InChIKey of 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane?
The InChIKey is RCPVJQSMKUVPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.C10H11N.C9H11N3O3.CH4/c1-22(2)14-8-6-13(7-9-14)16-12-20-21-23(16)15-10-17(24-3)19(26-5)18(11-15)25-4;1-4-9-5-7-10(8-6-9)11(2)3;1-13-7-4-6(11-12-10)5-8(14-2)9(7)15-3;/h6-12H,1-5H3;1,5-8H,2-3H3;4-5H,1-3H3;1H4.
What are the key properties of 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane?
5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane has a molecular weight of 724.86 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1,2,3-trimethoxybenzene;N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline;4-ethynyl-N,N-dimethylaniline;methane is sourced from PubChem (CID 160587865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).