N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide

C25H23N5O3S — CID 143283821

IUPACN'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2)n1CC1=CCC=CC=C1)NNC(=O)c1ccccc1O
InChIInChI=1S/C25H23N5O3S/c31-21-15-9-8-14-20(21)24(33)28-26-22(32)17-34-25-29-27-23(19-12-6-3-7-13-19)30(25)16-18-10-4-1-2-5-11-18/h1-4,6-15,31H,5,16-17H2,(H,26,32)(H,28,33)
InChIKeyGXHCQVHMSLZPLR-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.65
Rot. Bonds7

About N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide

N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 143283821) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
PubChem CID143283821
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2)n1CC1=CCC=CC=C1)NNC(=O)c1ccccc1O
InChIInChI=1S/C25H23N5O3S/c31-21-15-9-8-14-20(21)24(33)28-26-22(32)17-34-25-29-27-23(19-12-6-3-7-13-19)30(25)16-18-10-4-1-2-5-11-18/h1-4,6-15,31H,5,16-17H2,(H,26,32)(H,28,33)
InChIKeyGXHCQVHMSLZPLR-UHFFFAOYSA-N
XLogP3.65
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.65
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-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The IUPAC name of N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 143283821) is N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The canonical SMILES for N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is O=C(CSc1nnc(-c2ccccc2)n1CC1=CCC=CC=C1)NNC(=O)c1ccccc1O.
What is the InChIKey of N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
The InChIKey is GXHCQVHMSLZPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-21-15-9-8-14-20(21)24(33)28-26-22(32)17-34-25-29-27-23(19-12-6-3-7-13-19)30(25)16-18-10-4-1-2-5-11-18/h1-4,6-15,31H,5,16-17H2,(H,26,32)(H,28,33).
What are the key properties of N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?
N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 473.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(cyclohepta-1,4,6-trien-1-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 143283821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).