5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine

C13H8BrF2N5 — CID 66867103

IUPAC5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine
SMILESNc1ncc(Br)cc1-c1nncn1-c1cccc(F)c1F
InChIInChI=1S/C13H8BrF2N5/c14-7-4-8(12(17)18-5-7)13-20-19-6-21(13)10-3-1-2-9(15)11(10)16/h1-6H,(H2,17,18)
InChIKeyYRVRKFDVLNSWIH-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.95
Rot. Bonds2

About 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine

5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine (PubChem CID 66867103) has the molecular formula C13H8BrF2N5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine
PubChem CID66867103
Molecular FormulaC13H8BrF2N5
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine
SMILESNc1ncc(Br)cc1-c1nncn1-c1cccc(F)c1F
InChIInChI=1S/C13H8BrF2N5/c14-7-4-8(12(17)18-5-7)13-20-19-6-21(13)10-3-1-2-9(15)11(10)16/h1-6H,(H2,17,18)
InChIKeyYRVRKFDVLNSWIH-UHFFFAOYSA-N
XLogP2.95
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine (CID 66867103) is 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine is Nc1ncc(Br)cc1-c1nncn1-c1cccc(F)c1F.
What is the InChIKey of 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine?
The InChIKey is YRVRKFDVLNSWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N5/c14-7-4-8(12(17)18-5-7)13-20-19-6-21(13)10-3-1-2-9(15)11(10)16/h1-6H,(H2,17,18).
What are the key properties of 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine?
5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine has a molecular weight of 352.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 66867103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).