(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid

C25H29N5O3S — CID 6042090

IUPAC(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C(/CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H29N5O3S/c1-25(2,3)20-11-9-18(10-12-20)21(13-14-22(31)32)27-28-23(33)19-7-5-17(6-8-19)15-34-24-29-26-16-30(24)4/h5-12,16H,13-15H2,1-4H3,(H,28,33)(H,31,32)/b27-21-
InChIKeyFBXPZBGZKLBITA-MEFGMAGPSA-N
MW479.61 g/mol
LogP4.40
Rot. Bonds9

About (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid

(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid (PubChem CID 6042090) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid.

Molecular Properties

Compound Name(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
PubChem CID6042090
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C(/CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H29N5O3S/c1-25(2,3)20-11-9-18(10-12-20)21(13-14-22(31)32)27-28-23(33)19-7-5-17(6-8-19)15-34-24-29-26-16-30(24)4/h5-12,16H,13-15H2,1-4H3,(H,28,33)(H,31,32)/b27-21-
InChIKeyFBXPZBGZKLBITA-MEFGMAGPSA-N
XLogP4.40
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.40
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 (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid?
The IUPAC name of (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid (CID 6042090) is (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid.
What is the SMILES notation for (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid?
The canonical SMILES for (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid is Cn1cnnc1SCc1ccc(C(=O)N/N=C(/CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid?
The InChIKey is FBXPZBGZKLBITA-MEFGMAGPSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-25(2,3)20-11-9-18(10-12-20)21(13-14-22(31)32)27-28-23(33)19-7-5-17(6-8-19)15-34-24-29-26-16-30(24)4/h5-12,16H,13-15H2,1-4H3,(H,28,33)(H,31,32)/b27-21-.
What are the key properties of (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid?
(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid has a molecular weight of 479.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid is sourced from PubChem (CID 6042090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).