1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol

C20H11Cl2F6N3O — CID 21087776

About 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol

1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol (PubChem CID 21087776) has the molecular formula C20H11Cl2F6N3O and a molecular weight of 494.22 g/mol. Its IUPAC name is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol
• PubChem CID: 21087776
• Molecular Formula: C20H11Cl2F6N3O
• Molecular Weight: 494.22 g/mol
• Exact Mass: 493.02
• IUPAC Name: 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol
• SMILES: OC(C#Cc1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C20H11Cl2F6N3O/c21-15-4-2-1-3-12(15)5-6-16(32)17-18(22)31(30-29-17)10-11-7-13(19(23,24)25)9-14(8-11)20(26,27)28/h1-4,7-9,16,32H,10H2
• InChIKey: OHZXGKBWMOQSFD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.22
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol?

The IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol (CID 21087776) is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol.

What is the SMILES notation for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol?

The canonical SMILES for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol is OC(C#Cc1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol?

The InChIKey is OHZXGKBWMOQSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F6N3O/c21-15-4-2-1-3-12(15)5-6-16(32)17-18(22)31(30-29-17)10-11-7-13(19(23,24)25)9-14(8-11)20(26,27)28/h1-4,7-9,16,32H,10H2.

What are the key properties of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol?

1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol has a molecular weight of 494.22 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 21087776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).