N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide

C22H25N5O4S — CID 3170204

IUPACN'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25N5O4S/c1-4-27-19(13-31-18-9-5-15(2)6-10-18)23-26-22(27)32-14-20(28)24-25-21(29)16-7-11-17(30-3)12-8-16/h5-12H,4,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyRVCNDAFYVALSRU-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.75
Rot. Bonds9

About N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide

N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 3170204) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID3170204
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25N5O4S/c1-4-27-19(13-31-18-9-5-15(2)6-10-18)23-26-22(27)32-14-20(28)24-25-21(29)16-7-11-17(30-3)12-8-16/h5-12H,4,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyRVCNDAFYVALSRU-UHFFFAOYSA-N
XLogP2.75
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.75
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 N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 3170204) is N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide is CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is RVCNDAFYVALSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-27-19(13-31-18-9-5-15(2)6-10-18)23-26-22(27)32-14-20(28)24-25-21(29)16-7-11-17(30-3)12-8-16/h5-12H,4,13-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 455.54 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 3170204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).