3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C17H16ClF3N6O2S — CID 90390945

IUPAC3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCCCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1
InChIInChI=1S/C17H16ClF3N6O2S/c1-2-5-30(28,29)13-4-3-9(8-23-13)14-11(17(19,20)21)6-10(7-12(14)18)24-16-25-15(22)26-27-16/h3-4,6-8H,2,5H2,1H3,(H4,22,24,25,26,27)
InChIKeyLKFHJAAOODBEDB-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.05
Rot. Bonds6

About 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 90390945) has the molecular formula C17H16ClF3N6O2S and a molecular weight of 460.87 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID90390945
Molecular FormulaC17H16ClF3N6O2S
Molecular Weight460.87 g/mol
Exact Mass460.07
IUPAC Name3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCCCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1
InChIInChI=1S/C17H16ClF3N6O2S/c1-2-5-30(28,29)13-4-3-9(8-23-13)14-11(17(19,20)21)6-10(7-12(14)18)24-16-25-15(22)26-27-16/h3-4,6-8H,2,5H2,1H3,(H4,22,24,25,26,27)
InChIKeyLKFHJAAOODBEDB-UHFFFAOYSA-N
XLogP4.05
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 90390945) is 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CCCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1.
What is the InChIKey of 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LKFHJAAOODBEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O2S/c1-2-5-30(28,29)13-4-3-9(8-23-13)14-11(17(19,20)21)6-10(7-12(14)18)24-16-25-15(22)26-27-16/h3-4,6-8H,2,5H2,1H3,(H4,22,24,25,26,27).
What are the key properties of 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 460.87 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90390945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).