(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine

C10H6BrF5N4 — CID 106464948

IUPAC(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCn1nnc(Br)c1C(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6BrF5N4/c1-20-9(10(11)18-19-20)8(17)2-3(12)5(14)7(16)6(15)4(2)13/h8H,17H2,1H3
InChIKeySMLUDCCXAHTUIS-UHFFFAOYSA-N
MW357.08 g/mol
LogP2.32
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine

(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine (PubChem CID 106464948) has the molecular formula C10H6BrF5N4 and a molecular weight of 357.08 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
PubChem CID106464948
Molecular FormulaC10H6BrF5N4
Molecular Weight357.08 g/mol
Exact Mass355.97
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCn1nnc(Br)c1C(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6BrF5N4/c1-20-9(10(11)18-19-20)8(17)2-3(12)5(14)7(16)6(15)4(2)13/h8H,17H2,1H3
InChIKeySMLUDCCXAHTUIS-UHFFFAOYSA-N
XLogP2.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.08
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]hydrazine
CID 106466621
(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methanamine
CID 106462222
(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-3-pyridinyl)methanamine
CID 106464908
(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-pyridinyl)methanamine
CID 106462732
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanamine
CID 106464783
(5-bromo-3-methyltriazol-4-yl)-(4-tert-butylphenyl)methanamine
CID 106465277
(5-bromo-3-methyltriazol-4-yl)-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 106464896
(5-bromo-4-methylthiophen-2-yl)-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464575
(5-bromo-3-methyltriazol-4-yl)-(2,3-dihydrofuran-4-yl)methanamine
CID 130597665
(5-bromo-3-methyltriazol-4-yl)-(6-methyl-3-pyridinyl)methanamine
CID 106465360
1-(5-bromo-3-methyltriazol-4-yl)ethylhydrazine
CID 106465831
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine (CID 106464948) is (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine is Cn1nnc(Br)c1C(N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The InChIKey is SMLUDCCXAHTUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5N4/c1-20-9(10(11)18-19-20)8(17)2-3(12)5(14)7(16)6(15)4(2)13/h8H,17H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
(5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine has a molecular weight of 357.08 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine is sourced from PubChem (CID 106464948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).