N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C18H17N5OS — CID 23248632

IUPACN-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESO=C(CC(Sc1ncn[nH]1)c1ccccc1)NN=Cc1ccccc1
InChIInChI=1S/C18H17N5OS/c24-17(22-20-12-14-7-3-1-4-8-14)11-16(15-9-5-2-6-10-15)25-18-19-13-21-23-18/h1-10,12-13,16H,11H2,(H,22,24)(H,19,21,23)
InChIKeyGIJCKOYHOMNELU-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.18
Rot. Bonds7

About N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 23248632) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID23248632
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC NameN-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESO=C(CC(Sc1ncn[nH]1)c1ccccc1)NN=Cc1ccccc1
InChIInChI=1S/C18H17N5OS/c24-17(22-20-12-14-7-3-1-4-8-14)11-16(15-9-5-2-6-10-15)25-18-19-13-21-23-18/h1-10,12-13,16H,11H2,(H,22,24)(H,19,21,23)
InChIKeyGIJCKOYHOMNELU-UHFFFAOYSA-N
XLogP3.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 23248632) is N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is O=C(CC(Sc1ncn[nH]1)c1ccccc1)NN=Cc1ccccc1.
What is the InChIKey of N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is GIJCKOYHOMNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-17(22-20-12-14-7-3-1-4-8-14)11-16(15-9-5-2-6-10-15)25-18-19-13-21-23-18/h1-10,12-13,16H,11H2,(H,22,24)(H,19,21,23).
What are the key properties of N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 351.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 23248632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).