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

C24H20ClN5O3S — CID 1207216

IUPACN'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)c1ccccc1O
InChIInChI=1S/C24H20ClN5O3S/c25-17-9-6-10-18(14-17)30-21(13-16-7-2-1-3-8-16)26-29-24(30)34-15-22(32)27-28-23(33)19-11-4-5-12-20(19)31/h1-12,14,31H,13,15H2,(H,27,32)(H,28,33)
InChIKeyZBBDOANJFYXCEI-UHFFFAOYSA-N
MW493.98 g/mol
LogP3.77
Rot. Bonds7

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

N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 1207216) has the molecular formula C24H20ClN5O3S and a molecular weight of 493.98 g/mol. Its IUPAC name is N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
PubChem CID1207216
Molecular FormulaC24H20ClN5O3S
Molecular Weight493.98 g/mol
Exact Mass493.10
IUPAC NameN'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)c1ccccc1O
InChIInChI=1S/C24H20ClN5O3S/c25-17-9-6-10-18(14-17)30-21(13-16-7-2-1-3-8-16)26-29-24(30)34-15-22(32)27-28-23(33)19-11-4-5-12-20(19)31/h1-12,14,31H,13,15H2,(H,27,32)(H,28,33)
InChIKeyZBBDOANJFYXCEI-UHFFFAOYSA-N
XLogP3.77
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 53.77
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-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The IUPAC name of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 1207216) is N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The canonical SMILES for N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)c1ccccc1O.
What is the InChIKey of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The InChIKey is ZBBDOANJFYXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3S/c25-17-9-6-10-18(14-17)30-21(13-16-7-2-1-3-8-16)26-29-24(30)34-15-22(32)27-28-23(33)19-11-4-5-12-20(19)31/h1-12,14,31H,13,15H2,(H,27,32)(H,28,33).
What are the key properties of N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 493.98 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 1207216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).