3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide

C18H12BrF3N6O2 — CID 164935967

IUPAC3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESC[C@H](NC(=O)c1cc(Br)cc(OC(F)(F)F)c1)c1ncnn1-c1cc(C#N)ccn1
InChIInChI=1S/C18H12BrF3N6O2/c1-10(16-25-9-26-28(16)15-4-11(8-23)2-3-24-15)27-17(29)12-5-13(19)7-14(6-12)30-18(20,21)22/h2-7,9-10H,1H3,(H,27,29)/t10-/m0/s1
InChIKeyCSWQFTXNGDCLQQ-JTQLQIEISA-N
MW481.23 g/mol
LogP3.69
Rot. Bonds5

About 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide

3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 164935967) has the molecular formula C18H12BrF3N6O2 and a molecular weight of 481.23 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
PubChem CID164935967
Molecular FormulaC18H12BrF3N6O2
Molecular Weight481.23 g/mol
Exact Mass480.02
IUPAC Name3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESC[C@H](NC(=O)c1cc(Br)cc(OC(F)(F)F)c1)c1ncnn1-c1cc(C#N)ccn1
InChIInChI=1S/C18H12BrF3N6O2/c1-10(16-25-9-26-28(16)15-4-11(8-23)2-3-24-15)27-17(29)12-5-13(19)7-14(6-12)30-18(20,21)22/h2-7,9-10H,1H3,(H,27,29)/t10-/m0/s1
InChIKeyCSWQFTXNGDCLQQ-JTQLQIEISA-N
XLogP3.69
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)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 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (CID 164935967) is 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is C[C@H](NC(=O)c1cc(Br)cc(OC(F)(F)F)c1)c1ncnn1-c1cc(C#N)ccn1.
What is the InChIKey of 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is CSWQFTXNGDCLQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H12BrF3N6O2/c1-10(16-25-9-26-28(16)15-4-11(8-23)2-3-24-15)27-17(29)12-5-13(19)7-14(6-12)30-18(20,21)22/h2-7,9-10H,1H3,(H,27,29)/t10-/m0/s1.
What are the key properties of 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 481.23 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 164935967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).