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

C19H19ClN6O4S2 — CID 174038362

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

5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 174038362) has the molecular formula C19H19ClN6O4S2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 174038362
• Molecular Formula: C19H19ClN6O4S2
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.06
• IUPAC Name: 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: CCOC1C(n2cc(-c3nccs3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1cc(Cl)cnc1C#N
• InChI: InChI=1S/C19H19ClN6O4S2/c1-2-29-17-15(26-8-12(24-25-26)18-22-3-4-31-18)16(28)13(9-27)30-19(17)32-14-5-10(20)7-23-11(14)6-21/h3-5,7-8,13,15-17,19,27-28H,2,9H2,1H3/t13?,15?,16-,17?,19+/m0/s1
• InChIKey: RRGRRRPYMDWRSR-UKXUOAQXSA-N
• XLogP: 2.14
• TPSA: 139.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 174038362) is 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

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

The canonical SMILES for 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is CCOC1C(n2cc(-c3nccs3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1cc(Cl)cnc1C#N.

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

The InChIKey is RRGRRRPYMDWRSR-UKXUOAQXSA-N. The full InChI is InChI=1S/C19H19ClN6O4S2/c1-2-29-17-15(26-8-12(24-25-26)18-22-3-4-31-18)16(28)13(9-27)30-19(17)32-14-5-10(20)7-23-11(14)6-21/h3-5,7-8,13,15-17,19,27-28H,2,9H2,1H3/t13?,15?,16-,17?,19+/m0/s1.

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

5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 494.99 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 174038362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).