N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine

C16H21N5OS2 — CID 15050969

IUPACN-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine
SMILESCSC(=Nc1nc(N2CCOCC2)nn1Cc1ccccc1)SC
InChIInChI=1S/C16H21N5OS2/c1-23-16(24-2)18-14-17-15(20-8-10-22-11-9-20)19-21(14)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyPFROLHKBDKOVSP-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.88
Rot. Bonds4

About N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine

N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine (PubChem CID 15050969) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine.

Molecular Properties

Compound NameN-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine
PubChem CID15050969
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC NameN-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine
SMILESCSC(=Nc1nc(N2CCOCC2)nn1Cc1ccccc1)SC
InChIInChI=1S/C16H21N5OS2/c1-23-16(24-2)18-14-17-15(20-8-10-22-11-9-20)19-21(14)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyPFROLHKBDKOVSP-UHFFFAOYSA-N
XLogP2.88
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine with MolForge

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Related Compounds

4-[3-[2-[(4-Fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]morpholine
CID 72915062
4-(4-Benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)morpholine
CID 45796190
Methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate
CID 15111311
N-benzyl-5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
CID 134917347
N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine
CID 5210259
4-[4-Benzyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8203331
4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8203465
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8838483
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 8838486
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8905760
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8905769
4-[4-Benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 9380046

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine?
The IUPAC name of N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine (CID 15050969) is N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine.
What is the SMILES notation for N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine?
The canonical SMILES for N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine is CSC(=Nc1nc(N2CCOCC2)nn1Cc1ccccc1)SC.
What is the InChIKey of N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine?
The InChIKey is PFROLHKBDKOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-23-16(24-2)18-14-17-15(20-8-10-22-11-9-20)19-21(14)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3.
What are the key properties of N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine?
N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine has a molecular weight of 363.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)-1,1-bis(methylsulfanyl)methanimine is sourced from PubChem (CID 15050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).