N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C19H19N5O2S — CID 2543654

IUPACN'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-13-8-6-7-11-16(13)24-14(2)20-23-19(24)27-12-17(25)21-22-18(26)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyGJDGXNCCYLHFRU-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.44
Rot. Bonds5

About N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 2543654) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID2543654
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC NameN'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-13-8-6-7-11-16(13)24-14(2)20-23-19(24)27-12-17(25)21-22-18(26)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyGJDGXNCCYLHFRU-UHFFFAOYSA-N
XLogP2.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 2543654) is N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is GJDGXNCCYLHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13-8-6-7-11-16(13)24-14(2)20-23-19(24)27-12-17(25)21-22-18(26)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 381.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 2543654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).