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

C12H12FN5O2S — CID 2105349

IUPAC4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN5O2S/c1-18-7-14-17-12(18)21-6-10(19)15-16-11(20)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,15,19)(H,16,20)
InChIKeyGHBISMBGLGNTAN-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.51
Rot. Bonds4

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

4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 2105349) has the molecular formula C12H12FN5O2S and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID2105349
Molecular FormulaC12H12FN5O2S
Molecular Weight309.33 g/mol
Exact Mass309.07
IUPAC Name4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN5O2S/c1-18-7-14-17-12(18)21-6-10(19)15-16-11(20)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,15,19)(H,16,20)
InChIKeyGHBISMBGLGNTAN-UHFFFAOYSA-N
XLogP0.51
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.51
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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Related Compounds

4-methyl-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814664
N-(1,2,4)Triazol-4-YL-benzamide
CID 676579
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
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
4-fluoro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814674
4-methyl-N-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzamide
CID 1511773
N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 4299543
2-Fluoro-N-[1,2,4]triazol-4-yl-benzamide
CID 814670
4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
CID 7784936
N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4016554

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 2105349) is 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cn1cnnc1SCC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is GHBISMBGLGNTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2S/c1-18-7-14-17-12(18)21-6-10(19)15-16-11(20)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,15,19)(H,16,20).
What are the key properties of 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 309.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 2105349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).