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

C23H18ClN5O3S — CID 1144317

IUPACN'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1O
InChIInChI=1S/C23H18ClN5O3S/c24-16-12-10-15(11-13-16)21-26-28-23(29(21)17-6-2-1-3-7-17)33-14-20(31)25-27-22(32)18-8-4-5-9-19(18)30/h1-13,30H,14H2,(H,25,31)(H,27,32)
InChIKeyBTEPMLSBJRRYDG-UHFFFAOYSA-N
MW479.95 g/mol
LogP3.85
Rot. Bonds6

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

N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 1144317) has the molecular formula C23H18ClN5O3S and a molecular weight of 479.95 g/mol. Its IUPAC name is N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
PubChem CID1144317
Molecular FormulaC23H18ClN5O3S
Molecular Weight479.95 g/mol
Exact Mass479.08
IUPAC NameN'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1O
InChIInChI=1S/C23H18ClN5O3S/c24-16-12-10-15(11-13-16)21-26-28-23(29(21)17-6-2-1-3-7-17)33-14-20(31)25-27-22(32)18-8-4-5-9-19(18)30/h1-13,30H,14H2,(H,25,31)(H,27,32)
InChIKeyBTEPMLSBJRRYDG-UHFFFAOYSA-N
XLogP3.85
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 1144317) is N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The canonical SMILES for N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1O.
What is the InChIKey of N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The InChIKey is BTEPMLSBJRRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S/c24-16-12-10-15(11-13-16)21-26-28-23(29(21)17-6-2-1-3-7-17)33-14-20(31)25-27-22(32)18-8-4-5-9-19(18)30/h1-13,30H,14H2,(H,25,31)(H,27,32).
What are the key properties of N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 479.95 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 1144317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).