3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

C27H28Cl2F2N6O4 — CID 160590223

About 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 160590223) has the molecular formula C27H28Cl2F2N6O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

• Compound Name: 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
• PubChem CID: 160590223
• Molecular Formula: C27H28Cl2F2N6O4
• Molecular Weight: 609.46 g/mol
• Exact Mass: 608.15
• IUPAC Name: 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
• SMILES: OC(Cn1cncn1)(c1ccc(OC(F)F)cc1Cl)C1CC1.Oc1ccc(C(O)(Cn2cncn2)C2CC2)c(Cl)c1
• InChI: InChI=1S/C14H14ClF2N3O2.C13H14ClN3O2/c15-12-5-10(22-13(16)17)3-4-11(12)14(21,9-1-2-9)6-20-8-18-7-19-20;14-12-5-10(18)3-4-11(12)13(19,9-1-2-9)6-17-8-15-7-16-17/h3-5,7-9,13,21H,1-2,6H2;3-5,7-9,18-19H,1-2,6H2
• InChIKey: RCXKZOCQNNRVJC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.46
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?

The IUPAC name of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (CID 160590223) is 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.

What is the SMILES notation for 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?

The canonical SMILES for 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(OC(F)F)cc1Cl)C1CC1.Oc1ccc(C(O)(Cn2cncn2)C2CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?

The InChIKey is RCXKZOCQNNRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2.C13H14ClN3O2/c15-12-5-10(22-13(16)17)3-4-11(12)14(21,9-1-2-9)6-20-8-18-7-19-20;14-12-5-10(18)3-4-11(12)13(19,9-1-2-9)6-17-8-15-7-16-17/h3-5,7-9,13,21H,1-2,6H2;3-5,7-9,18-19H,1-2,6H2.

What are the key properties of 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?

3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 609.46 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 160590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).