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

C13H12F3N5O2S — CID 4016554

IUPACN'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O2S/c1-21-11(13(14,15)16)19-20-12(21)24-7-9(22)17-18-10(23)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23)
InChIKeyNUOYTXALDFIMQK-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.39
Rot. Bonds4

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

N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 4016554) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID4016554
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC NameN'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O2S/c1-21-11(13(14,15)16)19-20-12(21)24-7-9(22)17-18-10(23)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23)
InChIKeyNUOYTXALDFIMQK-UHFFFAOYSA-N
XLogP1.39
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855092
4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855581
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855582
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
3-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217135
Benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217162
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2084236
4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 1296249
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1460483

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 4016554) is N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is NUOYTXALDFIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c1-21-11(13(14,15)16)19-20-12(21)24-7-9(22)17-18-10(23)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,22)(H,18,23).
What are the key properties of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 359.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 4016554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).