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

C21H23N5O4S — CID 41091013

IUPACN'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N5O4S/c1-4-26-19(14-8-6-5-7-9-14)23-25-21(26)31-13-18(27)22-24-20(28)15-10-11-16(29-2)17(12-15)30-3/h5-12H,4,13H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyGPLBDHKOJYXUCS-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.54
Rot. Bonds8

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

N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide (PubChem CID 41091013) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide
PubChem CID41091013
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N5O4S/c1-4-26-19(14-8-6-5-7-9-14)23-25-21(26)31-13-18(27)22-24-20(28)15-10-11-16(29-2)17(12-15)30-3/h5-12H,4,13H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyGPLBDHKOJYXUCS-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'}

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Related Compounds

N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
N'-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
CID 997249
3,4-dimethoxy-N'-(2-phenylsulfanylacetyl)benzohydrazide
CID 3283240
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 71006671
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727977
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 7625638
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
N'-[2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide
CID 1169674
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide (CID 41091013) is N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccccc1.
What is the InChIKey of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide?
The InChIKey is GPLBDHKOJYXUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-26-19(14-8-6-5-7-9-14)23-25-21(26)31-13-18(27)22-24-20(28)15-10-11-16(29-2)17(12-15)30-3/h5-12H,4,13H2,1-3H3,(H,22,27)(H,24,28).
What are the key properties of N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide?
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide 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-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide is sourced from PubChem (CID 41091013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).