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

C21H22N5O3S+ — CID 3934632

IUPAC2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCC[n+]1c(SCC(=O)NN=Cc2ccccc2C(=O)O)n[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C21H21N5O3S/c1-3-26-19(15-10-8-14(2)9-11-15)24-25-21(26)30-13-18(27)23-22-12-16-6-4-5-7-17(16)20(28)29/h4-12H,3,13H2,1-2H3,(H2,23,27,28,29)/p+1
InChIKeyZRFYUNQHKVXDNR-UHFFFAOYSA-O
MW424.51 g/mol
LogP2.63
Rot. Bonds8

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

2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 3934632) has the molecular formula C21H22N5O3S+ and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID3934632
Molecular FormulaC21H22N5O3S+
Molecular Weight424.51 g/mol
Exact Mass424.14
IUPAC Name2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCC[n+]1c(SCC(=O)NN=Cc2ccccc2C(=O)O)n[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C21H21N5O3S/c1-3-26-19(15-10-8-14(2)9-11-15)24-25-21(26)30-13-18(27)23-22-12-16-6-4-5-7-17(16)20(28)29/h4-12H,3,13H2,1-2H3,(H2,23,27,28,29)/p+1
InChIKeyZRFYUNQHKVXDNR-UHFFFAOYSA-O
XLogP2.63
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5038751
3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367545
2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135632124
2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 3939949
2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate
CID 3939948
2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208852
2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135651090
2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6089165
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 4004153
2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 53367599
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 5021125
2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate
CID 5021970

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 3934632) is 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is CC[n+]1c(SCC(=O)NN=Cc2ccccc2C(=O)O)n[nH]c1-c1ccc(C)cc1.
What is the InChIKey of 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is ZRFYUNQHKVXDNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O3S/c1-3-26-19(15-10-8-14(2)9-11-15)24-25-21(26)30-13-18(27)23-22-12-16-6-4-5-7-17(16)20(28)29/h4-12H,3,13H2,1-2H3,(H2,23,27,28,29)/p+1.
What are the key properties of 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 424.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 3934632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).