2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide

C25H19N5O2S — CID 2358865

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC1=CC(=O)c2ccccc21
InChIInChI=1S/C25H19N5O2S/c31-22-15-21(19-13-7-8-14-20(19)22)26-27-23(32)16-33-25-29-28-24(17-9-3-1-4-10-17)30(25)18-11-5-2-6-12-18/h1-15,26H,16H2,(H,27,32)
InChIKeyPGOFVWQVXHVSBC-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.88
Rot. Bonds7

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide (PubChem CID 2358865) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide
PubChem CID2358865
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC1=CC(=O)c2ccccc21
InChIInChI=1S/C25H19N5O2S/c31-22-15-21(19-13-7-8-14-20(19)22)26-27-23(32)16-33-25-29-28-24(17-9-3-1-4-10-17)30(25)18-11-5-2-6-12-18/h1-15,26H,16H2,(H,27,32)
InChIKeyPGOFVWQVXHVSBC-UHFFFAOYSA-N
XLogP3.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(2-nitrophenyl)acetohydrazide
CID 55348780
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 1354703
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
N-(1,2-diphenylethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42741765
N-(2-cyanophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394618
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26443304

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide (CID 2358865) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC1=CC(=O)c2ccccc21.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide?
The InChIKey is PGOFVWQVXHVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-22-15-21(19-13-7-8-14-20(19)22)26-27-23(32)16-33-25-29-28-24(17-9-3-1-4-10-17)30(25)18-11-5-2-6-12-18/h1-15,26H,16H2,(H,27,32).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide has a molecular weight of 453.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N'-(3-oxoinden-1-yl)acetohydrazide is sourced from PubChem (CID 2358865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).