N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide

C22H17FN6O3S — CID 1169629

IUPACN'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1cccc(O)c1
InChIInChI=1S/C22H17FN6O3S/c23-16-4-6-17(7-5-16)29-20(14-8-10-24-11-9-14)26-28-22(29)33-13-19(31)25-27-21(32)15-2-1-3-18(30)12-15/h1-12,30H,13H2,(H,25,31)(H,27,32)
InChIKeyVJDHAWCRSTVHBF-UHFFFAOYSA-N
MW464.48 g/mol
LogP2.73
Rot. Bonds6

About N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide

N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide (PubChem CID 1169629) has the molecular formula C22H17FN6O3S and a molecular weight of 464.48 g/mol. Its IUPAC name is N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide
PubChem CID1169629
Molecular FormulaC22H17FN6O3S
Molecular Weight464.48 g/mol
Exact Mass464.11
IUPAC NameN'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1cccc(O)c1
InChIInChI=1S/C22H17FN6O3S/c23-16-4-6-17(7-5-16)29-20(14-8-10-24-11-9-14)26-28-22(29)33-13-19(31)25-27-21(32)15-2-1-3-18(30)12-15/h1-12,30H,13H2,(H,25,31)(H,27,32)
InChIKeyVJDHAWCRSTVHBF-UHFFFAOYSA-N
XLogP2.73
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-({[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-2-methylbenzohydrazide
CID 1302884
3-hydroxy-N'-[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3170513
4-Methyl-benzoic acid N'-{2-[4-(4-methoxy-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 1374572
N'-(2-hydroxybenzylidene)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetohydrazide
CID 135411467
N'-[2-[[4-(4-fluorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1169624
N'-[2-[[4-(4-fluorophenyl)-5-(4-pyridyl)-1,2,4$l^{5}-triazacyclopenta-1,4-dien-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 49770635
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135871333
4-({[4-(2-Fluorophenyl)-5-(4-pyridyl)-4H-1,2,4-triazol-3-YL]sulfanyl}methyl)-N-(4-methoxyphenyl)benzamide
CID 45972069
4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 132459332
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 136264421
4-[[4-(4-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 1150219
1-(4-fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1538758

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide?
The IUPAC name of N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide (CID 1169629) is N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide.
What is the SMILES notation for N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide?
The canonical SMILES for N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1cccc(O)c1.
What is the InChIKey of N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide?
The InChIKey is VJDHAWCRSTVHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3S/c23-16-4-6-17(7-5-16)29-20(14-8-10-24-11-9-14)26-28-22(29)33-13-19(31)25-27-21(32)15-2-1-3-18(30)12-15/h1-12,30H,13H2,(H,25,31)(H,27,32).
What are the key properties of N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide?
N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide has a molecular weight of 464.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-hydroxybenzohydrazide is sourced from PubChem (CID 1169629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).