2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide

C15H19N5O2S — CID 46657014

IUPAC2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NNC(=O)c1ccccc1C
InChIInChI=1S/C15H19N5O2S/c1-3-6-12-16-19-15(23)20(12)9-13(21)17-18-14(22)11-8-5-4-7-10(11)2/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)
InChIKeyDUCDQPQSLPORIP-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.66
Rot. Bonds5

About 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide

2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide (PubChem CID 46657014) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
PubChem CID46657014
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NNC(=O)c1ccccc1C
InChIInChI=1S/C15H19N5O2S/c1-3-6-12-16-19-15(23)20(12)9-13(21)17-18-14(22)11-8-5-4-7-10(11)2/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)
InChIKeyDUCDQPQSLPORIP-UHFFFAOYSA-N
XLogP1.66
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
CID 27679142
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
CID 24537808
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 51250905
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46564504
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 30712190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide (CID 46657014) is 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide is CCCc1n[nH]c(=S)n1CC(=O)NNC(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
The InChIKey is DUCDQPQSLPORIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-3-6-12-16-19-15(23)20(12)9-13(21)17-18-14(22)11-8-5-4-7-10(11)2/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,21)(H,18,22)(H,19,23).
What are the key properties of 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide has a molecular weight of 333.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide is sourced from PubChem (CID 46657014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).