sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate

C14H17N4NaO5 — CID 90203083

IUPACsodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(NCCc2nc(C(=O)[O-])n[nH]2)c(OC)c1OC.[Na+]
InChIInChI=1S/C14H18N4O5.Na/c1-21-9-5-4-8(11(22-2)12(9)23-3)15-7-6-10-16-13(14(19)20)18-17-10;/h4-5,15H,6-7H2,1-3H3,(H,19,20)(H,16,17,18);/q;+1/p-1
InChIKeyMDJUMFINKNBSTG-UHFFFAOYSA-M
MW344.30 g/mol
LogP-3.15
Rot. Bonds8

About sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate

sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 90203083) has the molecular formula C14H17N4NaO5 and a molecular weight of 344.30 g/mol. Its IUPAC name is sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namesodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID90203083
Molecular FormulaC14H17N4NaO5
Molecular Weight344.30 g/mol
Exact Mass344.11
IUPAC Namesodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(NCCc2nc(C(=O)[O-])n[nH]2)c(OC)c1OC.[Na+]
InChIInChI=1S/C14H18N4O5.Na/c1-21-9-5-4-8(11(22-2)12(9)23-3)15-7-6-10-16-13(14(19)20)18-17-10;/h4-5,15H,6-7H2,1-3H3,(H,19,20)(H,16,17,18);/q;+1/p-1
InChIKeyMDJUMFINKNBSTG-UHFFFAOYSA-M
XLogP-3.15
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 82861102
4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
3-(ethylamino)-2,6-dimethoxyphenol
CID 19389311
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
2-(2,3-dimethoxyanilino)ethanol
CID 174734615
sodium 6-iodo-2,3-dimethoxybenzoate
CID 24721325
methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 96830063
N-(4-bromo-3-methoxyphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 82858724
(2,3,4-trimethoxyphenyl)thiourea
CID 18536860
4-(2,4-dimethoxy-3-methylanilino)butan-1-ol
CID 115217383
4-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methoxybenzoic acid
CID 107208712
4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
CID 115221019

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate (CID 90203083) is sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate is COc1ccc(NCCc2nc(C(=O)[O-])n[nH]2)c(OC)c1OC.[Na+].
What is the InChIKey of sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is MDJUMFINKNBSTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N4O5.Na/c1-21-9-5-4-8(11(22-2)12(9)23-3)15-7-6-10-16-13(14(19)20)18-17-10;/h4-5,15H,6-7H2,1-3H3,(H,19,20)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 344.30 g/mol, XLogP of -3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-(2,3,4-trimethoxyanilino)ethyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 90203083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).