3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C20H20ClF3N6O2S — CID 85469886

IUPAC3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C20H20ClF3N6O2S/c21-16-10-12(27-19-28-18(25)29-30-19)9-15(20(22,23)24)17(16)11-1-3-13(4-2-11)33(31,32)14-5-7-26-8-6-14/h1-4,9-10,14,26H,5-8H2,(H4,25,27,28,29,30)
InChIKeyKLUJJVGATSHGQB-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.00
Rot. Bonds5

About 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469886) has the molecular formula C20H20ClF3N6O2S and a molecular weight of 500.93 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469886
Molecular FormulaC20H20ClF3N6O2S
Molecular Weight500.93 g/mol
Exact Mass500.10
IUPAC Name3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C20H20ClF3N6O2S/c21-16-10-12(27-19-28-18(25)29-30-19)9-15(20(22,23)24)17(16)11-1-3-13(4-2-11)33(31,32)14-5-7-26-8-6-14/h1-4,9-10,14,26H,5-8H2,(H4,25,27,28,29,30)
InChIKeyKLUJJVGATSHGQB-UHFFFAOYSA-N
XLogP4.00
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469886) is 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KLUJJVGATSHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2S/c21-16-10-12(27-19-28-18(25)29-30-19)9-15(20(22,23)24)17(16)11-1-3-13(4-2-11)33(31,32)14-5-7-26-8-6-14/h1-4,9-10,14,26H,5-8H2,(H4,25,27,28,29,30).
What are the key properties of 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 500.93 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).