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

C15H19ClN6S — CID 17077204

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine
SMILESNn1c(NN=C2CCCCC2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C15H19ClN6S/c16-13-9-5-4-6-11(13)10-23-15-21-20-14(22(15)17)19-18-12-7-2-1-3-8-12/h4-6,9H,1-3,7-8,10,17H2,(H,19,20)
InChIKeyAFRIQZLTNILPOW-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.67
Rot. Bonds5

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

5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine (PubChem CID 17077204) has the molecular formula C15H19ClN6S and a molecular weight of 350.88 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine
PubChem CID17077204
Molecular FormulaC15H19ClN6S
Molecular Weight350.88 g/mol
Exact Mass350.11
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine
SMILESNn1c(NN=C2CCCCC2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C15H19ClN6S/c16-13-9-5-4-6-11(13)10-23-15-21-20-14(22(15)17)19-18-12-7-2-1-3-8-12/h4-6,9H,1-3,7-8,10,17H2,(H,19,20)
InChIKeyAFRIQZLTNILPOW-UHFFFAOYSA-N
XLogP3.67
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.67
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-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077283
5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077281
3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077214
3-N-(cyclohexylideneamino)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077212
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17077227
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17077182
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17077256
2-[[4-amino-5-(2-cyclopentylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17077271
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17077191
3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17074686
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17077255

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine (CID 17077204) is 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine is Nn1c(NN=C2CCCCC2)nnc1SCc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine?
The InChIKey is AFRIQZLTNILPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6S/c16-13-9-5-4-6-11(13)10-23-15-21-20-14(22(15)17)19-18-12-7-2-1-3-8-12/h4-6,9H,1-3,7-8,10,17H2,(H,19,20).
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine?
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine has a molecular weight of 350.88 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17077204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).