3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole

C23H18Cl2F3N5 — CID 44576902

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H18Cl2F3N5/c1-32-19(30-31-20(32)22(9-2-10-22)14-3-5-15(24)6-4-14)17-8-7-16(13-18(17)25)33-12-11-29-21(33)23(26,27)28/h3-8,11-13H,2,9-10H2,1H3
InChIKeyIUBGICNCLXPBGO-UHFFFAOYSA-N
MW492.33 g/mol
LogP6.46
Rot. Bonds4

About 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole

3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole (PubChem CID 44576902) has the molecular formula C23H18Cl2F3N5 and a molecular weight of 492.33 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole
PubChem CID44576902
Molecular FormulaC23H18Cl2F3N5
Molecular Weight492.33 g/mol
Exact Mass491.09
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H18Cl2F3N5/c1-32-19(30-31-20(32)22(9-2-10-22)14-3-5-15(24)6-4-14)17-8-7-16(13-18(17)25)33-12-11-29-21(33)23(26,27)28/h3-8,11-13H,2,9-10H2,1H3
InChIKeyIUBGICNCLXPBGO-UHFFFAOYSA-N
XLogP6.46
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole (CID 44576902) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole?
The InChIKey is IUBGICNCLXPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5/c1-32-19(30-31-20(32)22(9-2-10-22)14-3-5-15(24)6-4-14)17-8-7-16(13-18(17)25)33-12-11-29-21(33)23(26,27)28/h3-8,11-13H,2,9-10H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole has a molecular weight of 492.33 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5-[2-chloro-4-[2-(trifluoromethyl)imidazol-1-yl]phenyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).