N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide

C19H14F7N5OS — CID 162468582

IUPACN-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(SCC(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ncccc2F)n1
InChIInChI=1S/C19H14F7N5OS/c1-10(15-28-9-31(30-15)16-14(20)3-2-4-27-16)29-17(32)11-5-12(19(24,25)26)7-13(6-11)33-8-18(21,22)23/h2-7,9-10H,8H2,1H3,(H,29,32)
InChIKeyOTXCJSBDDAPPJQ-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.97
Rot. Bonds6

About N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide

N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide (PubChem CID 162468582) has the molecular formula C19H14F7N5OS and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide
PubChem CID162468582
Molecular FormulaC19H14F7N5OS
Molecular Weight493.41 g/mol
Exact Mass493.08
IUPAC NameN-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(SCC(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ncccc2F)n1
InChIInChI=1S/C19H14F7N5OS/c1-10(15-28-9-31(30-15)16-14(20)3-2-4-27-16)29-17(32)11-5-12(19(24,25)26)7-13(6-11)33-8-18(21,22)23/h2-7,9-10H,8H2,1H3,(H,29,32)
InChIKeyOTXCJSBDDAPPJQ-UHFFFAOYSA-N
XLogP4.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide 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 N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide (CID 162468582) is N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(SCC(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ncccc2F)n1.
What is the InChIKey of N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide?
The InChIKey is OTXCJSBDDAPPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F7N5OS/c1-10(15-28-9-31(30-15)16-14(20)3-2-4-27-16)29-17(32)11-5-12(19(24,25)26)7-13(6-11)33-8-18(21,22)23/h2-7,9-10H,8H2,1H3,(H,29,32).
What are the key properties of N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide?
N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide has a molecular weight of 493.41 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162468582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).