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

C24H27N5O3S — CID 3168215

IUPACN'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)NNC(=O)c1ccccc1O
InChIInChI=1S/C24H27N5O3S/c30-20-14-8-7-13-19(20)23(32)27-26-22(31)16-33-24-28-25-21(15-17-9-3-1-4-10-17)29(24)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18,30H,2,5-6,11-12,15-16H2,(H,26,31)(H,27,32)
InChIKeyAOYKSEHJKBKOKX-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.63
Rot. Bonds7

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

N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 3168215) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide
PubChem CID3168215
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)NNC(=O)c1ccccc1O
InChIInChI=1S/C24H27N5O3S/c30-20-14-8-7-13-19(20)23(32)27-26-22(31)16-33-24-28-25-21(15-17-9-3-1-4-10-17)29(24)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18,30H,2,5-6,11-12,15-16H2,(H,26,31)(H,27,32)
InChIKeyAOYKSEHJKBKOKX-UHFFFAOYSA-N
XLogP3.63
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.63
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-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The IUPAC name of N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 3168215) is N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The canonical SMILES for N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide is O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)NNC(=O)c1ccccc1O.
What is the InChIKey of N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The InChIKey is AOYKSEHJKBKOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c30-20-14-8-7-13-19(20)23(32)27-26-22(31)16-33-24-28-25-21(15-17-9-3-1-4-10-17)29(24)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18,30H,2,5-6,11-12,15-16H2,(H,26,31)(H,27,32).
What are the key properties of N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide?
N'-[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 465.58 g/mol, XLogP of 3.63, 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-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 3168215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).