3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

C16H22N6S — CID 17077214

IUPAC3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCc1ccc(CSc2nnc(NN=C3CCCCC3)n2N)cc1
InChIInChI=1S/C16H22N6S/c1-12-7-9-13(10-8-12)11-23-16-21-20-15(22(16)17)19-18-14-5-3-2-4-6-14/h7-10H,2-6,11,17H2,1H3,(H,19,20)
InChIKeyYKXKPGCYELPSAK-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.32
Rot. Bonds5

About 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17077214) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17077214
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCc1ccc(CSc2nnc(NN=C3CCCCC3)n2N)cc1
InChIInChI=1S/C16H22N6S/c1-12-7-9-13(10-8-12)11-23-16-21-20-15(22(16)17)19-18-14-5-3-2-4-6-14/h7-10H,2-6,11,17H2,1H3,(H,19,20)
InChIKeyYKXKPGCYELPSAK-UHFFFAOYSA-N
XLogP3.32
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077281
3-N-(cyclohexylideneamino)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077212
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077204
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077283
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17077182
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17077256
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 17077232
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17077191
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17077227
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17077241

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17077214) is 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is Cc1ccc(CSc2nnc(NN=C3CCCCC3)n2N)cc1.
What is the InChIKey of 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is YKXKPGCYELPSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c1-12-7-9-13(10-8-12)11-23-16-21-20-15(22(16)17)19-18-14-5-3-2-4-6-14/h7-10H,2-6,11,17H2,1H3,(H,19,20).
What are the key properties of 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 330.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17077214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).