1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C17H14ClF4N5S — CID 133370903

IUPAC1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(c1nnc(Sc2c(F)c(F)nc(F)c2F)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C17H14ClF4N5S/c1-8(26(2)3)16-24-25-17(27(16)10-6-4-9(18)5-7-10)28-13-11(19)14(21)23-15(22)12(13)20/h4-8H,1-3H3
InChIKeyKOHJDRKAOKDJMM-UHFFFAOYSA-N
MW431.85 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 133370903) has the molecular formula C17H14ClF4N5S and a molecular weight of 431.85 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID133370903
Molecular FormulaC17H14ClF4N5S
Molecular Weight431.85 g/mol
Exact Mass431.06
IUPAC Name1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(c1nnc(Sc2c(F)c(F)nc(F)c2F)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C17H14ClF4N5S/c1-8(26(2)3)16-24-25-17(27(16)10-6-4-9(18)5-7-10)28-13-11(19)14(21)23-15(22)12(13)20/h4-8H,1-3H3
InChIKeyKOHJDRKAOKDJMM-UHFFFAOYSA-N
XLogP4.65
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 133370903) is 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is CC(c1nnc(Sc2c(F)c(F)nc(F)c2F)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is KOHJDRKAOKDJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4N5S/c1-8(26(2)3)16-24-25-17(27(16)10-6-4-9(18)5-7-10)28-13-11(19)14(21)23-15(22)12(13)20/h4-8H,1-3H3.
What are the key properties of 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 431.85 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 133370903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).