4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile

C21H16Cl2F2N4O4S — CID 166951187

About 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile

4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile (PubChem CID 166951187) has the molecular formula C21H16Cl2F2N4O4S and a molecular weight of 529.35 g/mol. Its IUPAC name is 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile.

Molecular Properties

• Compound Name: 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
• PubChem CID: 166951187
• Molecular Formula: C21H16Cl2F2N4O4S
• Molecular Weight: 529.35 g/mol
• Exact Mass: 528.02
• IUPAC Name: 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
• SMILES: N#Cc1ccc(Cl)cc1SC1OC(CO)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O
• InChI: InChI=1S/C21H16Cl2F2N4O4S/c22-11-2-1-9(6-26)16(5-11)34-21-20(32)18(19(31)15(8-30)33-21)29-7-14(27-28-29)10-3-12(24)17(23)13(25)4-10/h1-5,7,15,18-21,30-32H,8H2
• InChIKey: VWBADKJQYFIOTA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 124.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile (CID 166951187) is 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile.

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

The canonical SMILES for 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile is N#Cc1ccc(Cl)cc1SC1OC(CO)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O.

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

The InChIKey is VWBADKJQYFIOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O4S/c22-11-2-1-9(6-26)16(5-11)34-21-20(32)18(19(31)15(8-30)33-21)29-7-14(27-28-29)10-3-12(24)17(23)13(25)4-10/h1-5,7,15,18-21,30-32H,8H2.

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

4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile has a molecular weight of 529.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 166951187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).