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

C21H23N5O4S — CID 997249

IUPACN'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H23N5O4S/c1-4-26-19(16-7-5-6-8-17(16)30-3)23-25-21(26)31-13-18(27)22-24-20(28)14-9-11-15(29-2)12-10-14/h5-12H,4,13H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyMDSSPQXDBFUTGD-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.54
Rot. Bonds8

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

N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 997249) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID997249
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H23N5O4S/c1-4-26-19(16-7-5-6-8-17(16)30-3)23-25-21(26)31-13-18(27)22-24-20(28)14-9-11-15(29-2)12-10-14/h5-12H,4,13H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyMDSSPQXDBFUTGD-UHFFFAOYSA-N
XLogP2.54
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide with MolForge

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Related Compounds

4-methoxy-N'-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1147220
N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide
CID 55845938
methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide
CID 41091013
ethyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1140110
N-cyclopropyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519964
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
N-(3,3-dimethylbutyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87018753
methyl 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2573651
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 5135109

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 997249) is N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1OC.
What is the InChIKey of N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is MDSSPQXDBFUTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-26-19(16-7-5-6-8-17(16)30-3)23-25-21(26)31-13-18(27)22-24-20(28)14-9-11-15(29-2)12-10-14/h5-12H,4,13H2,1-3H3,(H,22,27)(H,24,28).
What are the key properties of N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 441.51 g/mol, XLogP of 2.54, 8 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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 997249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).