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

C17H13ClF5N5 — CID 87300119

IUPAC4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)nc2-c2ncccc2Cl)ccc1N
InChIInChI=1S/C17H13ClF5N5/c1-9-7-10(4-5-12(9)24)8-28-14(13-11(18)3-2-6-25-13)26-15(27-28)16(19,20)17(21,22)23/h2-7H,8,24H2,1H3
InChIKeyFPHSKAHYVKYKBM-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.59
Rot. Bonds4

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

4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (PubChem CID 87300119) has the molecular formula C17H13ClF5N5 and a molecular weight of 417.77 g/mol. Its IUPAC name is 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
PubChem CID87300119
Molecular FormulaC17H13ClF5N5
Molecular Weight417.77 g/mol
Exact Mass417.08
IUPAC Name4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)nc2-c2ncccc2Cl)ccc1N
InChIInChI=1S/C17H13ClF5N5/c1-9-7-10(4-5-12(9)24)8-28-14(13-11(18)3-2-6-25-13)26-15(27-28)16(19,20)17(21,22)23/h2-7H,8,24H2,1H3
InChIKeyFPHSKAHYVKYKBM-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[[5-(3-chloro-2-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

Related Compounds

4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
CID 87452435
3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87299923
1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
CID 87299524
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
CID 91615188
4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
CID 87300124
6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine
CID 87299764
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 87346475
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 87346511
4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
CID 87298974
2-(3-chloro-2-pyridinyl)benzene-1,4-diamine
CID 18415424
4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 58370439

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (CID 87300119) is 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is Cc1cc(Cn2nc(C(F)(F)C(F)(F)F)nc2-c2ncccc2Cl)ccc1N.
What is the InChIKey of 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The InChIKey is FPHSKAHYVKYKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5N5/c1-9-7-10(4-5-12(9)24)8-28-14(13-11(18)3-2-6-25-13)26-15(27-28)16(19,20)17(21,22)23/h2-7H,8,24H2,1H3.
What are the key properties of 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
4-[[5-(3-chloro-2-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 4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 87300119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).