3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline

C17H13ClF5N5 — CID 87299923

IUPAC3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1c(N)cccc1Cn1nc(C(F)(F)C(F)(F)F)nc1-c1ccc(Cl)nc1
InChIInChI=1S/C17H13ClF5N5/c1-9-11(3-2-4-12(9)24)8-28-14(10-5-6-13(18)25-7-10)26-15(27-28)16(19,20)17(21,22)23/h2-7H,8,24H2,1H3
InChIKeyURBSRLPCLOPQOX-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.59
Rot. Bonds4

About 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline

3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (PubChem CID 87299923) has the molecular formula C17H13ClF5N5 and a molecular weight of 417.77 g/mol. Its IUPAC name is 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
PubChem CID87299923
Molecular FormulaC17H13ClF5N5
Molecular Weight417.77 g/mol
Exact Mass417.08
IUPAC Name3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1c(N)cccc1Cn1nc(C(F)(F)C(F)(F)F)nc1-c1ccc(Cl)nc1
InChIInChI=1S/C17H13ClF5N5/c1-9-11(3-2-4-12(9)24)8-28-14(10-5-6-13(18)25-7-10)26-15(27-28)16(19,20)17(21,22)23/h2-7H,8,24H2,1H3
InChIKeyURBSRLPCLOPQOX-UHFFFAOYSA-N
XLogP4.59
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The IUPAC name of 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (CID 87299923) is 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is Cc1c(N)cccc1Cn1nc(C(F)(F)C(F)(F)F)nc1-c1ccc(Cl)nc1.
What is the InChIKey of 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The InChIKey is URBSRLPCLOPQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5N5/c1-9-11(3-2-4-12(9)24)8-28-14(10-5-6-13(18)25-7-10)26-15(27-28)16(19,20)17(21,22)23/h2-7H,8,24H2,1H3.
What are the key properties of 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline has a molecular weight of 417.77 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 87299923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).