sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate

C17H16N3NaO4 — CID 66678861

IUPACsodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate
SMILESCOc1cc(-c2n[nH]nc2-c2ccc([O-])cc2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C17H17N3O4.Na/c1-22-13-8-11(9-14(23-2)17(13)24-3)16-15(18-20-19-16)10-4-6-12(21)7-5-10;/h4-9,21H,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeyBOIGDTDDTGAZNQ-UHFFFAOYSA-M
MW349.32 g/mol
LogP-0.76
Rot. Bonds5

About sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate

sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate (PubChem CID 66678861) has the molecular formula C17H16N3NaO4 and a molecular weight of 349.32 g/mol. Its IUPAC name is sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate.

Molecular Properties

Compound Namesodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate
PubChem CID66678861
Molecular FormulaC17H16N3NaO4
Molecular Weight349.32 g/mol
Exact Mass349.10
IUPAC Namesodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate
SMILESCOc1cc(-c2n[nH]nc2-c2ccc([O-])cc2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C17H17N3O4.Na/c1-22-13-8-11(9-14(23-2)17(13)24-3)16-15(18-20-19-16)10-4-6-12(21)7-5-10;/h4-9,21H,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeyBOIGDTDDTGAZNQ-UHFFFAOYSA-M
XLogP-0.76
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]pyridine
CID 54612886
4-[4-(4-methoxyphenyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-2H-triazole
CID 59430230
2-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]pyridine
CID 59430270
sodium 4-[3-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenolate
CID 25028163
1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole
CID 59430243
1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]ethanone
CID 59430178
sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007649
4-(4-ethoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole
CID 59430225
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
2-methoxyethyl N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamate
CID 59430320
4-(4-ethylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-2H-triazole
CID 58066567
methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamic acid
CID 87507855

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate?
The IUPAC name of sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate (CID 66678861) is sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate.
What is the SMILES notation for sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate?
The canonical SMILES for sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate is COc1cc(-c2n[nH]nc2-c2ccc([O-])cc2)cc(OC)c1OC.[Na+].
What is the InChIKey of sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate?
The InChIKey is BOIGDTDDTGAZNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N3O4.Na/c1-22-13-8-11(9-14(23-2)17(13)24-3)16-15(18-20-19-16)10-4-6-12(21)7-5-10;/h4-9,21H,1-3H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate?
sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate has a molecular weight of 349.32 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate is sourced from PubChem (CID 66678861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).