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

C20H21N5O4S — CID 1176601

IUPAC4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O4S/c1-25-17(12-29-16-6-4-3-5-7-16)21-24-20(25)30-13-18(26)22-23-19(27)14-8-10-15(28-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyWEXBQIHSIQXGKZ-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.96
Rot. Bonds8

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

4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 1176601) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID1176601
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O4S/c1-25-17(12-29-16-6-4-3-5-7-16)21-24-20(25)30-13-18(26)22-23-19(27)14-8-10-15(28-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyWEXBQIHSIQXGKZ-UHFFFAOYSA-N
XLogP1.96
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 1176601) is 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3)n2C)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is WEXBQIHSIQXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-25-17(12-29-16-6-4-3-5-7-16)21-24-20(25)30-13-18(26)22-23-19(27)14-8-10-15(28-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 427.49 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1176601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).