1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

C20H17ClF3N3O — CID 90241007

IUPAC1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)C1CC1
InChIInChI=1S/C20H17ClF3N3O/c21-18-9-14(13-1-4-16(5-2-13)20(22,23)24)3-8-17(18)19(28,15-6-7-15)10-27-12-25-11-26-27/h1-5,8-9,11-12,15,28H,6-7,10H2
InChIKeyPGZXNMLZZJUPGM-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 90241007) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID90241007
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)C1CC1
InChIInChI=1S/C20H17ClF3N3O/c21-18-9-14(13-1-4-16(5-2-13)20(22,23)24)3-8-17(18)19(28,15-6-7-15)10-27-12-25-11-26-27/h1-5,8-9,11-12,15,28H,6-7,10H2
InChIKeyPGZXNMLZZJUPGM-UHFFFAOYSA-N
XLogP4.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (CID 90241007) is 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)C1CC1.
What is the InChIKey of 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is PGZXNMLZZJUPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c21-18-9-14(13-1-4-16(5-2-13)20(22,23)24)3-8-17(18)19(28,15-6-7-15)10-27-12-25-11-26-27/h1-5,8-9,11-12,15,28H,6-7,10H2.
What are the key properties of 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 407.82 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 90241007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).