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

C19H18FN5O2S — CID 2081874

IUPACN'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H18FN5O2S/c1-13-21-24-19(25(13)11-14-5-3-2-4-6-14)28-12-17(26)22-23-18(27)15-7-9-16(20)10-8-15/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyFYDNYWYYYUZODS-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.33
Rot. Bonds6

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

N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide (PubChem CID 2081874) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
PubChem CID2081874
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H18FN5O2S/c1-13-21-24-19(25(13)11-14-5-3-2-4-6-14)28-12-17(26)22-23-18(27)15-7-9-16(20)10-8-15/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyFYDNYWYYYUZODS-UHFFFAOYSA-N
XLogP2.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.33
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

Triazole 1c
CID 121237836
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
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
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
2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
N-benzyl-2-[(4-ethyl-5-{[(4-fluorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022006
N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 2543654

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide (CID 2081874) is N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide is Cc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
The InChIKey is FYDNYWYYYUZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-13-21-24-19(25(13)11-14-5-3-2-4-6-14)28-12-17(26)22-23-18(27)15-7-9-16(20)10-8-15/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide has a molecular weight of 399.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 2081874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).