5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline

C16H13Br2FN4 — CID 170665386

IUPAC5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline
SMILESCNc1cc(Br)cc(F)c1-c1nnc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C16H13Br2FN4/c1-20-13-8-11(18)7-12(19)14(13)16-22-21-15(23(16)2)9-3-5-10(17)6-4-9/h3-8,20H,1-2H3
InChIKeyKNVNDVYCDLGRGA-UHFFFAOYSA-N
MW440.11 g/mol
LogP4.85
Rot. Bonds3

About 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline

5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline (PubChem CID 170665386) has the molecular formula C16H13Br2FN4 and a molecular weight of 440.11 g/mol. Its IUPAC name is 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline.

Molecular Properties

Compound Name5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline
PubChem CID170665386
Molecular FormulaC16H13Br2FN4
Molecular Weight440.11 g/mol
Exact Mass437.95
IUPAC Name5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline
SMILESCNc1cc(Br)cc(F)c1-c1nnc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C16H13Br2FN4/c1-20-13-8-11(18)7-12(19)14(13)16-22-21-15(23(16)2)9-3-5-10(17)6-4-9/h3-8,20H,1-2H3
InChIKeyKNVNDVYCDLGRGA-UHFFFAOYSA-N
XLogP4.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.11
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline?
The IUPAC name of 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline (CID 170665386) is 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline.
What is the SMILES notation for 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline?
The canonical SMILES for 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline is CNc1cc(Br)cc(F)c1-c1nnc(-c2ccc(Br)cc2)n1C.
What is the InChIKey of 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline?
The InChIKey is KNVNDVYCDLGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FN4/c1-20-13-8-11(18)7-12(19)14(13)16-22-21-15(23(16)2)9-3-5-10(17)6-4-9/h3-8,20H,1-2H3.
What are the key properties of 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline?
5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline has a molecular weight of 440.11 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-methylaniline is sourced from PubChem (CID 170665386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).