methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate

C30H31N5O3S — CID 6866746

IUPACmethyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N5O3S/c1-20-6-16-25(17-7-20)35-27(22-12-14-24(15-13-22)30(2,3)4)33-34-29(35)39-19-26(36)32-31-18-21-8-10-23(11-9-21)28(37)38-5/h6-18H,19H2,1-5H3,(H,32,36)/b31-18+
InChIKeyVOAINIHVEXCRSP-FDAWAROLSA-N
MW541.68 g/mol
LogP5.57
Rot. Bonds8

About methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 6866746) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID6866746
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Namemethyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N5O3S/c1-20-6-16-25(17-7-20)35-27(22-12-14-24(15-13-22)30(2,3)4)33-34-29(35)39-19-26(36)32-31-18-21-8-10-23(11-9-21)28(37)38-5/h6-18H,19H2,1-5H3,(H,32,36)/b31-18+
InChIKeyVOAINIHVEXCRSP-FDAWAROLSA-N
XLogP5.57
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 1385153
methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 6866691
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6132984
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865218
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6868277
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865909
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 6885059
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6879124
N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6869834
[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4069164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (CID 6866746) is methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is VOAINIHVEXCRSP-FDAWAROLSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-20-6-16-25(17-7-20)35-27(22-12-14-24(15-13-22)30(2,3)4)33-34-29(35)39-19-26(36)32-31-18-21-8-10-23(11-9-21)28(37)38-5/h6-18H,19H2,1-5H3,(H,32,36)/b31-18+.
What are the key properties of methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 541.68 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6866746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).