[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane

C20H14Br2F4N4S — CID 139052132

IUPAC[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(c1ccc(Br)cn1)c1c(-c2ccccc2)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H14Br2F4N4S/c21-16-8-6-14(7-9-16)13-30-20(19(28-29-30)15-4-2-1-3-5-15)31(23,24,25,26)18-11-10-17(22)12-27-18/h1-12H,13H2
InChIKeyZWGNSSSVQZHQSO-UHFFFAOYSA-N
MW578.23 g/mol
LogP7.75
Rot. Bonds5

About [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane

[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane (PubChem CID 139052132) has the molecular formula C20H14Br2F4N4S and a molecular weight of 578.23 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
PubChem CID139052132
Molecular FormulaC20H14Br2F4N4S
Molecular Weight578.23 g/mol
Exact Mass575.92
IUPAC Name[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(c1ccc(Br)cn1)c1c(-c2ccccc2)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H14Br2F4N4S/c21-16-8-6-14(7-9-16)13-30-20(19(28-29-30)15-4-2-1-3-5-15)31(23,24,25,26)18-11-10-17(22)12-27-18/h1-12H,13H2
InChIKeyZWGNSSSVQZHQSO-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

[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
CID 139052133
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
1-benzyl-5-(2-methylphenyl)-4-phenyltriazole
CID 101446629
1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole
CID 135059141
(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane
CID 135340301
1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
5-chloro-1-[[4-[5-(difluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]-4-phenyltriazole
CID 163214830
1-benzyl-5-naphthalen-1-yl-4-phenyltriazole
CID 102474946
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
CID 11594304
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
The IUPAC name of [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane (CID 139052132) is [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane.
What is the SMILES notation for [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
The canonical SMILES for [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane is FS(F)(F)(F)(c1ccc(Br)cn1)c1c(-c2ccccc2)nnn1Cc1ccc(Br)cc1.
What is the InChIKey of [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
The InChIKey is ZWGNSSSVQZHQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2F4N4S/c21-16-8-6-14(7-9-16)13-30-20(19(28-29-30)15-4-2-1-3-5-15)31(23,24,25,26)18-11-10-17(22)12-27-18/h1-12H,13H2.
What are the key properties of [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane?
[3-[(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 [3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane is sourced from PubChem (CID 139052132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).