4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

C17H14Br2F3N5O4S2 — CID 155267966

IUPAC4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1OC(Sc2cnc(C(F)(F)F)c(Br)c2)C(O)C(n2cc(-c3nc(Br)cs3)nn2)C1O
InChIInChI=1S/C17H14Br2F3N5O4S2/c18-7-1-6(2-23-14(7)17(20,21)22)33-16-13(30)11(12(29)9(4-28)31-16)27-3-8(25-26-27)15-24-10(19)5-32-15/h1-3,5,9,11-13,16,28-30H,4H2
InChIKeyBZSCLIZOYQVCKE-UHFFFAOYSA-N
MW633.27 g/mol
LogP3.11
Rot. Bonds5

About 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 155267966) has the molecular formula C17H14Br2F3N5O4S2 and a molecular weight of 633.27 g/mol. Its IUPAC name is 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID155267966
Molecular FormulaC17H14Br2F3N5O4S2
Molecular Weight633.27 g/mol
Exact Mass630.88
IUPAC Name4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1OC(Sc2cnc(C(F)(F)F)c(Br)c2)C(O)C(n2cc(-c3nc(Br)cs3)nn2)C1O
InChIInChI=1S/C17H14Br2F3N5O4S2/c18-7-1-6(2-23-14(7)17(20,21)22)33-16-13(30)11(12(29)9(4-28)31-16)27-3-8(25-26-27)15-24-10(19)5-32-15/h1-3,5,9,11-13,16,28-30H,4H2
InChIKeyBZSCLIZOYQVCKE-UHFFFAOYSA-N
XLogP3.11
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.27
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 155267966) is 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1OC(Sc2cnc(C(F)(F)F)c(Br)c2)C(O)C(n2cc(-c3nc(Br)cs3)nn2)C1O.
What is the InChIKey of 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is BZSCLIZOYQVCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2F3N5O4S2/c18-7-1-6(2-23-14(7)17(20,21)22)33-16-13(30)11(12(29)9(4-28)31-16)27-3-8(25-26-27)15-24-10(19)5-32-15/h1-3,5,9,11-13,16,28-30H,4H2.
What are the key properties of 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 633.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 155267966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).