4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol

C13H13N7S2 — CID 143874253

IUPAC4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol
SMILESCSc1n[nH]c(/N=N/c2cn(-c3ccc(S)cc3)nc2C)n1
InChIInChI=1S/C13H13N7S2/c1-8-11(15-16-12-14-13(22-2)18-17-12)7-20(19-8)9-3-5-10(21)6-4-9/h3-7,21H,1-2H3,(H,14,17,18)/b16-15+
InChIKeyMAUMONZPIZOVSR-FOCLMDBBSA-N
MW331.43 g/mol
LogP3.72
Rot. Bonds4

About 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol

4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol (PubChem CID 143874253) has the molecular formula C13H13N7S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol.

Molecular Properties

Compound Name4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol
PubChem CID143874253
Molecular FormulaC13H13N7S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol
SMILESCSc1n[nH]c(/N=N/c2cn(-c3ccc(S)cc3)nc2C)n1
InChIInChI=1S/C13H13N7S2/c1-8-11(15-16-12-14-13(22-2)18-17-12)7-20(19-8)9-3-5-10(21)6-4-9/h3-7,21H,1-2H3,(H,14,17,18)/b16-15+
InChIKeyMAUMONZPIZOVSR-FOCLMDBBSA-N
XLogP3.72
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol?
The IUPAC name of 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol (CID 143874253) is 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol.
What is the SMILES notation for 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol?
The canonical SMILES for 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol is CSc1n[nH]c(/N=N/c2cn(-c3ccc(S)cc3)nc2C)n1.
What is the InChIKey of 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol?
The InChIKey is MAUMONZPIZOVSR-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H13N7S2/c1-8-11(15-16-12-14-13(22-2)18-17-12)7-20(19-8)9-3-5-10(21)6-4-9/h3-7,21H,1-2H3,(H,14,17,18)/b16-15+.
What are the key properties of 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol?
4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol has a molecular weight of 331.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]pyrazol-1-yl]benzenethiol is sourced from PubChem (CID 143874253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).