3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide

C22H25N5O4S — CID 24553530

IUPAC3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
SMILESCCCOc1ccc(C(=O)NNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1OC
InChIInChI=1S/C22H25N5O4S/c1-4-10-31-17-9-8-16(12-18(17)30-3)21(29)25-23-19(28)13-27-20(24-26-22(27)32)15-7-5-6-14(2)11-15/h5-9,11-12H,4,10,13H2,1-3H3,(H,23,28)(H,25,29)(H,26,32)
InChIKeyFQGFCEDNLGMVAQ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.17
Rot. Bonds8

About 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide

3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide (PubChem CID 24553530) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide.

Molecular Properties

Compound Name3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
PubChem CID24553530
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
SMILESCCCOc1ccc(C(=O)NNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1OC
InChIInChI=1S/C22H25N5O4S/c1-4-10-31-17-9-8-16(12-18(17)30-3)21(29)25-23-19(28)13-27-20(24-26-22(27)32)15-7-5-6-14(2)11-15/h5-9,11-12H,4,10,13H2,1-3H3,(H,23,28)(H,25,29)(H,26,32)
InChIKeyFQGFCEDNLGMVAQ-UHFFFAOYSA-N
XLogP3.17
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
CID 25442692
N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 27623493
N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24549684
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate
CID 60560566
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24539242
3-methoxy-N'-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]-4-propoxybenzohydrazide
CID 24583651
3-methoxy-N'-[2-(4-phenylphenyl)acetyl]-4-propoxybenzohydrazide
CID 25443034
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
CID 39694077

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide?
The IUPAC name of 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide (CID 24553530) is 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide.
What is the SMILES notation for 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide?
The canonical SMILES for 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide is CCCOc1ccc(C(=O)NNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide?
The InChIKey is FQGFCEDNLGMVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-10-31-17-9-8-16(12-18(17)30-3)21(29)25-23-19(28)13-27-20(24-26-22(27)32)15-7-5-6-14(2)11-15/h5-9,11-12H,4,10,13H2,1-3H3,(H,23,28)(H,25,29)(H,26,32).
What are the key properties of 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide?
3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide has a molecular weight of 455.54 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide is sourced from PubChem (CID 24553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).