4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C21H23N5O5S — CID 1157459

IUPAC4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1
InChIInChI=1S/C21H23N5O5S/c1-26-18(12-31-17-7-5-4-6-16(17)30-3)22-25-21(26)32-13-19(27)23-24-20(28)14-8-10-15(29-2)11-9-14/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyVUZNVDLJKLSSRB-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.96
Rot. Bonds9

About 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 1157459) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID1157459
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1
InChIInChI=1S/C21H23N5O5S/c1-26-18(12-31-17-7-5-4-6-16(17)30-3)22-25-21(26)32-13-19(27)23-24-20(28)14-8-10-15(29-2)11-9-14/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyVUZNVDLJKLSSRB-UHFFFAOYSA-N
XLogP1.96
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 1157459) is 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is VUZNVDLJKLSSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-26-18(12-31-17-7-5-4-6-16(17)30-3)22-25-21(26)32-13-19(27)23-24-20(28)14-8-10-15(29-2)11-9-14/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 457.51 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1157459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).