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

C13H11F3N6O4S — CID 29348729

IUPACN'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F3N6O4S/c1-21-11(13(14,15)16)19-20-12(21)27-6-9(23)17-18-10(24)7-3-2-4-8(5-7)22(25)26/h2-5H,6H2,1H3,(H,17,23)(H,18,24)
InChIKeyFLYGYRARFKAXCG-UHFFFAOYSA-N
MW404.33 g/mol
LogP1.30
Rot. Bonds5

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

N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 29348729) has the molecular formula C13H11F3N6O4S and a molecular weight of 404.33 g/mol. Its IUPAC name is N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID29348729
Molecular FormulaC13H11F3N6O4S
Molecular Weight404.33 g/mol
Exact Mass404.05
IUPAC NameN'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F3N6O4S/c1-21-11(13(14,15)16)19-20-12(21)27-6-9(23)17-18-10(24)7-3-2-4-8(5-7)22(25)26/h2-5H,6H2,1H3,(H,17,23)(H,18,24)
InChIKeyFLYGYRARFKAXCG-UHFFFAOYSA-N
XLogP1.30
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 29348729) is N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is Cn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F.
What is the InChIKey of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is FLYGYRARFKAXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O4S/c1-21-11(13(14,15)16)19-20-12(21)27-6-9(23)17-18-10(24)7-3-2-4-8(5-7)22(25)26/h2-5H,6H2,1H3,(H,17,23)(H,18,24).
What are the key properties of N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 404.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-nitrobenzohydrazide is sourced from PubChem (CID 29348729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).