N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide

C22H25N5O3S — CID 55454898

IUPACN'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H25N5O3S/c1-3-15-5-7-17(8-6-15)21(29)25-23-19(28)13-14-27-20(24-26-22(27)31)16-9-11-18(12-10-16)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,28)(H,25,29)(H,26,31)
InChIKeyUDQQOEBGKPZSEP-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.42
Rot. Bonds8

About N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide

N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide (PubChem CID 55454898) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
PubChem CID55454898
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H25N5O3S/c1-3-15-5-7-17(8-6-15)21(29)25-23-19(28)13-14-27-20(24-26-22(27)31)16-9-11-18(12-10-16)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,28)(H,25,29)(H,26,31)
InChIKeyUDQQOEBGKPZSEP-UHFFFAOYSA-N
XLogP3.42
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27774209
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24539242
N-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42008530
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
CID 55958566
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55635556
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 30754841
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N'-[2-(4-ethoxyphenyl)acetyl]-4-ethylbenzohydrazide
CID 78780592

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide?
The IUPAC name of N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide (CID 55454898) is N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide.
What is the SMILES notation for N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide?
The canonical SMILES for N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide?
The InChIKey is UDQQOEBGKPZSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-15-5-7-17(8-6-15)21(29)25-23-19(28)13-14-27-20(24-26-22(27)31)16-9-11-18(12-10-16)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,28)(H,25,29)(H,26,31).
What are the key properties of N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide?
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide has a molecular weight of 439.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide is sourced from PubChem (CID 55454898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).