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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Related Compounds

methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid
CID 87507855
N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
CID 59430038
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 59430247
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007607
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]propanamide
CID 25030486
1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
CID 25067758
4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 59430164
2-[4-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 70864213
ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
CID 58987633

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).