[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine

C11H9ClN8S — CID 80924310

IUPAC[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
SMILESNNc1nc(Sc2cccc(Cl)c2)nc(-n2cncn2)n1
InChIInChI=1S/C11H9ClN8S/c12-7-2-1-3-8(4-7)21-11-17-9(19-13)16-10(18-11)20-6-14-5-15-20/h1-6H,13H2,(H,16,17,18,19)
InChIKeyNZJKGBKRJHMMLT-UHFFFAOYSA-N
MW320.77 g/mol
LogP1.54
Rot. Bonds4

About [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine

[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine (PubChem CID 80924310) has the molecular formula C11H9ClN8S and a molecular weight of 320.77 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
PubChem CID80924310
Molecular FormulaC11H9ClN8S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
SMILESNNc1nc(Sc2cccc(Cl)c2)nc(-n2cncn2)n1
InChIInChI=1S/C11H9ClN8S/c12-7-2-1-3-8(4-7)21-11-17-9(19-13)16-10(18-11)20-6-14-5-15-20/h1-6H,13H2,(H,16,17,18,19)
InChIKeyNZJKGBKRJHMMLT-UHFFFAOYSA-N
XLogP1.54
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80925315
[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80929997
2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80803262
4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62870014
methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 80923175
N-methyl-4-pyridin-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80882673
[4-(4,5-dimethylimidazol-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80900370
2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62866348
[4-piperazin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80918042
N-cyclobutyl-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80918885
(4-pyrazol-1-yl-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl)hydrazine
CID 80925697
1-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropan-2-ol
CID 80922653

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine?
The IUPAC name of [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine (CID 80924310) is [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine.
What is the SMILES notation for [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine?
The canonical SMILES for [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine is NNc1nc(Sc2cccc(Cl)c2)nc(-n2cncn2)n1.
What is the InChIKey of [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine?
The InChIKey is NZJKGBKRJHMMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN8S/c12-7-2-1-3-8(4-7)21-11-17-9(19-13)16-10(18-11)20-6-14-5-15-20/h1-6H,13H2,(H,16,17,18,19).
What are the key properties of [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine?
[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine has a molecular weight of 320.77 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine is sourced from PubChem (CID 80924310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).