methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid

C19H20N4O6 — CID 87507855

IUPACmethoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid
SMILESCOc1cc(-c2n[nH]nc2-c2cccc(N(OC)C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N4O6/c1-26-14-9-12(10-15(27-2)18(14)28-3)17-16(20-22-21-17)11-6-5-7-13(8-11)23(29-4)19(24)25/h5-10H,1-4H3,(H,24,25)(H,20,21,22)
InChIKeyRODYIAKIKXMCMU-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.21
Rot. Bonds7

About methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid

methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid (PubChem CID 87507855) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid
PubChem CID87507855
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Namemethoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid
SMILESCOc1cc(-c2n[nH]nc2-c2cccc(N(OC)C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N4O6/c1-26-14-9-12(10-15(27-2)18(14)28-3)17-16(20-22-21-17)11-6-5-7-13(8-11)23(29-4)19(24)25/h5-10H,1-4H3,(H,24,25)(H,20,21,22)
InChIKeyRODYIAKIKXMCMU-UHFFFAOYSA-N
XLogP3.21
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[3-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]carbamic acid
CID 87508063
1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]ethanone
CID 59430178
4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine
CID 54612886
4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid
CID 90028639
4-[4-(4-methoxyphenyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-2H-triazole
CID 59430230
3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride
CID 173014247
sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate
CID 66678861
2-methoxyethyl N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamate
CID 59430320
2-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]pyridine
CID 59430270
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
CID 71218535
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87103618
N-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-2-oxoethyl]butanamide
CID 59430200

Frequently Asked Questions

What is the IUPAC name of methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid?
The IUPAC name of methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid (CID 87507855) is methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid.
What is the SMILES notation for methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid?
The canonical SMILES for methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid is COc1cc(-c2n[nH]nc2-c2cccc(N(OC)C(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid?
The InChIKey is RODYIAKIKXMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-26-14-9-12(10-15(27-2)18(14)28-3)17-16(20-22-21-17)11-6-5-7-13(8-11)23(29-4)19(24)25/h5-10H,1-4H3,(H,24,25)(H,20,21,22).
What are the key properties of methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid?
methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid has a molecular weight of 400.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 87507855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).