3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine

C14H9ClF3N5O2S — CID 168968650

IUPAC3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H9ClF3N5O2S/c15-7-1-3-8(4-2-7)20-14-21-13(19)23(22-14)26(24,25)10-6-5-9(16)11(17)12(10)18/h1-6H,(H3,19,20,21,22)
InChIKeyNSCBXHPOUIQLIP-UHFFFAOYSA-N
MW403.77 g/mol
LogP2.91
Rot. Bonds4

About 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine

3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine (PubChem CID 168968650) has the molecular formula C14H9ClF3N5O2S and a molecular weight of 403.77 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine
PubChem CID168968650
Molecular FormulaC14H9ClF3N5O2S
Molecular Weight403.77 g/mol
Exact Mass403.01
IUPAC Name3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H9ClF3N5O2S/c15-7-1-3-8(4-2-7)20-14-21-13(19)23(22-14)26(24,25)10-6-5-9(16)11(17)12(10)18/h1-6H,(H3,19,20,21,22)
InChIKeyNSCBXHPOUIQLIP-UHFFFAOYSA-N
XLogP2.91
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine (CID 168968650) is 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine?
The InChIKey is NSCBXHPOUIQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5O2S/c15-7-1-3-8(4-2-7)20-14-21-13(19)23(22-14)26(24,25)10-6-5-9(16)11(17)12(10)18/h1-6H,(H3,19,20,21,22).
What are the key properties of 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine?
3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine has a molecular weight of 403.77 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 168968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).