2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

C26H23N5O3S — CID 6887978

IUPAC2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-17-7-11-19(12-8-17)24-29-30-26(31(24)21-13-9-18(2)10-14-21)35-16-23(32)28-27-15-20-5-3-4-6-22(20)25(33)34/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34)/b27-15+
InChIKeyBEJBDDYJERUALW-JFLMPSFJSA-N
MW485.57 g/mol
LogP4.49
Rot. Bonds8

About 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6887978) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6887978
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-17-7-11-19(12-8-17)24-29-30-26(31(24)21-13-9-18(2)10-14-21)35-16-23(32)28-27-15-20-5-3-4-6-22(20)25(33)34/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34)/b27-15+
InChIKeyBEJBDDYJERUALW-JFLMPSFJSA-N
XLogP4.49
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6887978) is 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is BEJBDDYJERUALW-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-17-7-11-19(12-8-17)24-29-30-26(31(24)21-13-9-18(2)10-14-21)35-16-23(32)28-27-15-20-5-3-4-6-22(20)25(33)34/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34)/b27-15+.
What are the key properties of 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 485.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6887978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).