methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid

C19H20N4O6 — CID 87508063

IUPACmethoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid
SMILESCOc1cc(-n2nncc2-c2cccc(N(OC)C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N4O6/c1-26-16-9-14(10-17(27-2)18(16)28-3)22-15(11-20-21-22)12-6-5-7-13(8-12)23(29-4)19(24)25/h5-11H,1-4H3,(H,24,25)
InChIKeyHBUMMQRDOXNJKG-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.01
Rot. Bonds7

About methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid

methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid (PubChem CID 87508063) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid
PubChem CID87508063
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Namemethoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid
SMILESCOc1cc(-n2nncc2-c2cccc(N(OC)C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N4O6/c1-26-16-9-14(10-17(27-2)18(16)28-3)22-15(11-20-21-22)12-6-5-7-13(8-12)23(29-4)19(24)25/h5-11H,1-4H3,(H,24,25)
InChIKeyHBUMMQRDOXNJKG-UHFFFAOYSA-N
XLogP3.01
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid?
The IUPAC name of methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid (CID 87508063) is methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid.
What is the SMILES notation for methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid?
The canonical SMILES for methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid is COc1cc(-n2nncc2-c2cccc(N(OC)C(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid?
The InChIKey is HBUMMQRDOXNJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-26-16-9-14(10-17(27-2)18(16)28-3)22-15(11-20-21-22)12-6-5-7-13(8-12)23(29-4)19(24)25/h5-11H,1-4H3,(H,24,25).
What are the key properties of methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid?
methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid has a molecular weight of 400.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 87508063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).