4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide

C23H27N5O5S — CID 25442692

IUPAC4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C23H27N5O5S/c1-4-5-12-33-18-11-8-16(13-19(18)32-3)22(30)26-24-20(29)14-28-21(25-27-23(28)34)15-6-9-17(31-2)10-7-15/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,29)(H,26,30)(H,27,34)
InChIKeyCXNWMTOJXSJIRV-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.26
Rot. Bonds10

About 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide

4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide (PubChem CID 25442692) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
PubChem CID25442692
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C23H27N5O5S/c1-4-5-12-33-18-11-8-16(13-19(18)32-3)22(30)26-24-20(29)14-28-21(25-27-23(28)34)15-6-9-17(31-2)10-7-15/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,29)(H,26,30)(H,27,34)
InChIKeyCXNWMTOJXSJIRV-UHFFFAOYSA-N
XLogP3.26
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
CID 24553530
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889507
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154
N'-[4-(4-acetylphenoxy)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 35781657
N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 27623493
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
3-methoxy-N'-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]-4-propoxybenzohydrazide
CID 24583651
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 30859793

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide?
The IUPAC name of 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide (CID 25442692) is 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide is CCCCOc1ccc(C(=O)NNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide?
The InChIKey is CXNWMTOJXSJIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-4-5-12-33-18-11-8-16(13-19(18)32-3)22(30)26-24-20(29)14-28-21(25-27-23(28)34)15-6-9-17(31-2)10-7-15/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,29)(H,26,30)(H,27,34).
What are the key properties of 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide?
4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide has a molecular weight of 485.57 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide is sourced from PubChem (CID 25442692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).