3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

C17H14BrClN6O4S2 — CID 155267961

About 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 155267961) has the molecular formula C17H14BrClN6O4S2 and a molecular weight of 545.83 g/mol. Its IUPAC name is 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 155267961
• Molecular Formula: C17H14BrClN6O4S2
• Molecular Weight: 545.83 g/mol
• Exact Mass: 543.94
• IUPAC Name: 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: N#Cc1ncc(SC2OC(CO)C(O)C(n3cc(-c4nc(Cl)cs4)nn3)C2O)cc1Br
• InChI: InChI=1S/C17H14BrClN6O4S2/c18-8-1-7(3-21-9(8)2-20)31-17-15(28)13(14(27)11(5-26)29-17)25-4-10(23-24-25)16-22-12(19)6-30-16/h1,3-4,6,11,13-15,17,26-28H,5H2
• InChIKey: CXCUPEGHBWIEBH-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 150.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.83
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The IUPAC name of 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 155267961) is 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.

What is the SMILES notation for 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The canonical SMILES for 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(SC2OC(CO)C(O)C(n3cc(-c4nc(Cl)cs4)nn3)C2O)cc1Br.

What is the InChIKey of 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The InChIKey is CXCUPEGHBWIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN6O4S2/c18-8-1-7(3-21-9(8)2-20)31-17-15(28)13(14(27)11(5-26)29-17)25-4-10(23-24-25)16-22-12(19)6-30-16/h1,3-4,6,11,13-15,17,26-28H,5H2.

What are the key properties of 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?

3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 545.83 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 155267961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).