3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine

C23H21N5OS — CID 7939279

IUPAC3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESCc1cccc(CSc2n[nH]c(N/N=C\c3cccc(Oc4ccccc4)c3)n2)c1
InChIInChI=1S/C23H21N5OS/c1-17-7-5-9-19(13-17)16-30-23-25-22(27-28-23)26-24-15-18-8-6-12-21(14-18)29-20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H2,25,26,27,28)/b24-15-
InChIKeyLTIXLYGBJXVOOJ-IWIPYMOSSA-N
MW415.52 g/mol
LogP5.64
Rot. Bonds8

About 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine

3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 7939279) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID7939279
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESCc1cccc(CSc2n[nH]c(N/N=C\c3cccc(Oc4ccccc4)c3)n2)c1
InChIInChI=1S/C23H21N5OS/c1-17-7-5-9-19(13-17)16-30-23-25-22(27-28-23)26-24-15-18-8-6-12-21(14-18)29-20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H2,25,26,27,28)/b24-15-
InChIKeyLTIXLYGBJXVOOJ-IWIPYMOSSA-N
XLogP5.64
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

3-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939405
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7827498
N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927125
N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7947084
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7941879
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 28985211
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
4-methyl-N-[(3-phenoxyphenyl)methylideneamino]aniline;hydrochloride
CID 73242918
N-[(3-phenoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 4151139
3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55518003

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine (CID 7939279) is 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine is Cc1cccc(CSc2n[nH]c(N/N=C\c3cccc(Oc4ccccc4)c3)n2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is LTIXLYGBJXVOOJ-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-17-7-5-9-19(13-17)16-30-23-25-22(27-28-23)26-24-15-18-8-6-12-21(14-18)29-20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H2,25,26,27,28)/b24-15-.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 415.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 7939279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).