N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine

C16H9F6N5S — CID 2731529

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nnc(/N=N/c3ccccc3)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6N5S/c17-15(18,19)9-6-10(16(20,21)22)8-12(7-9)23-13-25-27-14(28-13)26-24-11-4-2-1-3-5-11/h1-8H,(H,23,25)/b26-24+
InChIKeyZQOIKTKKWDRVPX-SHHOIMCASA-N
MW417.34 g/mol
LogP6.73
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine (PubChem CID 2731529) has the molecular formula C16H9F6N5S and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine
PubChem CID2731529
Molecular FormulaC16H9F6N5S
Molecular Weight417.34 g/mol
Exact Mass417.05
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nnc(/N=N/c3ccccc3)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6N5S/c17-15(18,19)9-6-10(16(20,21)22)8-12(7-9)23-13-25-27-14(28-13)26-24-11-4-2-1-3-5-11/h1-8H,(H,23,25)/b26-24+
InChIKeyZQOIKTKKWDRVPX-SHHOIMCASA-N
XLogP6.73
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine (CID 2731529) is N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cc(Nc2nnc(/N=N/c3ccccc3)s2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ZQOIKTKKWDRVPX-SHHOIMCASA-N. The full InChI is InChI=1S/C16H9F6N5S/c17-15(18,19)9-6-10(16(20,21)22)8-12(7-9)23-13-25-27-14(28-13)26-24-11-4-2-1-3-5-11/h1-8H,(H,23,25)/b26-24+.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 417.34 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2731529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).