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

C12H12N6O4S — CID 5216264

IUPACN'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20)
InChIKeyVGCOXIZLALVYHV-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.28
Rot. Bonds5

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

N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide (PubChem CID 5216264) has the molecular formula C12H12N6O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide
PubChem CID5216264
Molecular FormulaC12H12N6O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC NameN'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20)
InChIKeyVGCOXIZLALVYHV-UHFFFAOYSA-N
XLogP0.28
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.28
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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Related Compounds

3-methyl-4-nitro-N-4H-1,2,4-triazol-4-ylbenzamide
CID 761418
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1644311
4-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 693932
1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone
CID 2877351
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4055641
4-[[2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 3291531
N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 4446821
N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29348729
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1289616
Propan-1-one, 3-(4-amino-1,2,4-triazol-2-yl)thio-3-(4-nitrophenyl)-1-phenyl-
CID 575746
2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide
CID 814692
3-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 840002

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide (CID 5216264) is N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide is Cn1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide?
The InChIKey is VGCOXIZLALVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20).
What are the key properties of N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide?
N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide has a molecular weight of 336.33 g/mol, XLogP of 0.28, 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-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 5216264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).