N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide

C21H25N7OS — CID 134917347

IUPACN-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
SMILESNN(Cc1ccccc1)C(=S)n1nc(N2CCOCC2)nc1NCc1ccccc1
InChIInChI=1S/C21H25N7OS/c22-27(16-18-9-5-2-6-10-18)21(30)28-19(23-15-17-7-3-1-4-8-17)24-20(25-28)26-11-13-29-14-12-26/h1-10H,11-16,22H2,(H,23,24,25)
InChIKeyJLYPUGVNJMCTTQ-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.24
Rot. Bonds6

About N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide

N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide (PubChem CID 134917347) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide.

Molecular Properties

Compound NameN-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
PubChem CID134917347
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC NameN-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
SMILESNN(Cc1ccccc1)C(=S)n1nc(N2CCOCC2)nc1NCc1ccccc1
InChIInChI=1S/C21H25N7OS/c22-27(16-18-9-5-2-6-10-18)21(30)28-19(23-15-17-7-3-1-4-8-17)24-20(25-28)26-11-13-29-14-12-26/h1-10H,11-16,22H2,(H,23,24,25)
InChIKeyJLYPUGVNJMCTTQ-UHFFFAOYSA-N
XLogP2.24
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
The IUPAC name of N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide (CID 134917347) is N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide.
What is the SMILES notation for N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
The canonical SMILES for N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide is NN(Cc1ccccc1)C(=S)n1nc(N2CCOCC2)nc1NCc1ccccc1.
What is the InChIKey of N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
The InChIKey is JLYPUGVNJMCTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c22-27(16-18-9-5-2-6-10-18)21(30)28-19(23-15-17-7-3-1-4-8-17)24-20(25-28)26-11-13-29-14-12-26/h1-10H,11-16,22H2,(H,23,24,25).
What are the key properties of N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide has a molecular weight of 423.55 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide is sourced from PubChem (CID 134917347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).