[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane

C20H14Br2F4N4S — CID 139052133

IUPAC[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(c1ccc(Br)cn1)c1nnn(Cc2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C20H14Br2F4N4S/c21-16-8-6-14(7-9-16)13-30-19(15-4-2-1-3-5-15)20(28-29-30)31(23,24,25,26)18-11-10-17(22)12-27-18/h1-12H,13H2
InChIKeyIVKIGPDNUDFXHM-UHFFFAOYSA-N
MW578.23 g/mol
LogP7.75
Rot. Bonds5

About [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane

[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane (PubChem CID 139052133) has the molecular formula C20H14Br2F4N4S and a molecular weight of 578.23 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
PubChem CID139052133
Molecular FormulaC20H14Br2F4N4S
Molecular Weight578.23 g/mol
Exact Mass575.92
IUPAC Name[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(c1ccc(Br)cn1)c1nnn(Cc2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C20H14Br2F4N4S/c21-16-8-6-14(7-9-16)13-30-19(15-4-2-1-3-5-15)20(28-29-30)31(23,24,25,26)18-11-10-17(22)12-27-18/h1-12H,13H2
InChIKeyIVKIGPDNUDFXHM-UHFFFAOYSA-N
XLogP7.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.23
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
CID 139052132
1-benzyl-4-ethyl-5-phenyltriazole
CID 123573557
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole
CID 135059141
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
[1-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methanol
CID 82203213
(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane
CID 135340301
1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203519
1-benzyl-5-(2-methylphenyl)-4-phenyltriazole
CID 101446629
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol
CID 127025544

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
The IUPAC name of [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane (CID 139052133) is [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
The canonical SMILES for [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane is FS(F)(F)(F)(c1ccc(Br)cn1)c1nnn(Cc2ccc(Br)cc2)c1-c1ccccc1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
The InChIKey is IVKIGPDNUDFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2F4N4S/c21-16-8-6-14(7-9-16)13-30-19(15-4-2-1-3-5-15)20(28-29-30)31(23,24,25,26)18-11-10-17(22)12-27-18/h1-12H,13H2.
What are the key properties of [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane has a molecular weight of 578.23 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane is sourced from PubChem (CID 139052133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).