sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate

C26H36N5NaO2 — CID 58713900

IUPACsodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2nc3c(=C[O-])c(C)nn3n2)cc1.[Na+]
InChIInChI=1S/C26H37N5O2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(33)27-22-17-15-21(16-18-22)25-28-26-23(19-32)20(2)29-31(26)30-25;/h15-19,32H,3-14H2,1-2H3,(H,27,33);/q;+1/p-1
InChIKeyLPFBFMGMRDBCKQ-UHFFFAOYSA-M
MW473.60 g/mol
LogP1.56
Rot. Bonds14

About sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate

sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate (PubChem CID 58713900) has the molecular formula C26H36N5NaO2 and a molecular weight of 473.60 g/mol. Its IUPAC name is sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate.

Molecular Properties

Compound Namesodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate
PubChem CID58713900
Molecular FormulaC26H36N5NaO2
Molecular Weight473.60 g/mol
Exact Mass473.28
IUPAC Namesodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2nc3c(=C[O-])c(C)nn3n2)cc1.[Na+]
InChIInChI=1S/C26H37N5O2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(33)27-22-17-15-21(16-18-22)25-28-26-23(19-32)20(2)29-31(26)30-25;/h15-19,32H,3-14H2,1-2H3,(H,27,33);/q;+1/p-1
InChIKeyLPFBFMGMRDBCKQ-UHFFFAOYSA-M
XLogP1.56
TPSA95.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(4-methylphenyl)pentanamide
CID 3662375
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]dodecanamide
CID 135978112
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N,N-dimethyl-4-(octanoylamino)benzamide
CID 17231205
N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 136810655
N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
CID 136826487
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-[4-(diethylamino)phenyl]undecanamide
CID 4594726
N-(4-chlorophenyl)tridecanamide
CID 4195215

Frequently Asked Questions

What is the IUPAC name of sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate?
The IUPAC name of sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate (CID 58713900) is sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate.
What is the SMILES notation for sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate?
The canonical SMILES for sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate is CCCCCCCCCCCCCC(=O)Nc1ccc(-c2nc3c(=C[O-])c(C)nn3n2)cc1.[Na+].
What is the InChIKey of sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate?
The InChIKey is LPFBFMGMRDBCKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H37N5O2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(33)27-22-17-15-21(16-18-22)25-28-26-23(19-32)20(2)29-31(26)30-25;/h15-19,32H,3-14H2,1-2H3,(H,27,33);/q;+1/p-1.
What are the key properties of sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate?
sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate has a molecular weight of 473.60 g/mol, XLogP of 1.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate is sourced from PubChem (CID 58713900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).