(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene

C16H12F3N3S — CID 4271560

IUPAC(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene
SMILESCSc1[nH]c2ccccc2c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3S/c1-23-15-14(12-7-2-3-8-13(12)20-15)22-21-11-6-4-5-10(9-11)16(17,18)19/h2-9,20H,1H3/b22-21+
InChIKeyHKZBIFMMNBUFRE-QURGRASLSA-N
MW335.35 g/mol
LogP6.32
Rot. Bonds3

About (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene

(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene (PubChem CID 4271560) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene.

Molecular Properties

Compound Name(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene
PubChem CID4271560
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene
SMILESCSc1[nH]c2ccccc2c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3S/c1-23-15-14(12-7-2-3-8-13(12)20-15)22-21-11-6-4-5-10(9-11)16(17,18)19/h2-9,20H,1H3/b22-21+
InChIKeyHKZBIFMMNBUFRE-QURGRASLSA-N
XLogP6.32
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.35
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene?
The IUPAC name of (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene (CID 4271560) is (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene.
What is the SMILES notation for (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene?
The canonical SMILES for (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene is CSc1[nH]c2ccccc2c1/N=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene?
The InChIKey is HKZBIFMMNBUFRE-QURGRASLSA-N. The full InChI is InChI=1S/C16H12F3N3S/c1-23-15-14(12-7-2-3-8-13(12)20-15)22-21-11-6-4-5-10(9-11)16(17,18)19/h2-9,20H,1H3/b22-21+.
What are the key properties of (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene?
(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene has a molecular weight of 335.35 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene is sourced from PubChem (CID 4271560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).