1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole

C23H23Cl2FN6 — CID 135200495

IUPAC1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)c(F)c2CCc2cc(Cl)cc(C(C)C)c2-n2cc(C)nn2)nn1
InChIInChI=1S/C23H23Cl2FN6/c1-13(2)19-10-17(24)9-16(23(19)32-12-15(4)28-30-32)5-6-18-21(8-7-20(25)22(18)26)31-11-14(3)27-29-31/h7-13H,5-6H2,1-4H3
InChIKeySYXRJXXCVVOXQY-UHFFFAOYSA-N
MW473.38 g/mol
LogP5.82
Rot. Bonds6

About 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole

1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole (PubChem CID 135200495) has the molecular formula C23H23Cl2FN6 and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole
PubChem CID135200495
Molecular FormulaC23H23Cl2FN6
Molecular Weight473.38 g/mol
Exact Mass472.13
IUPAC Name1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)c(F)c2CCc2cc(Cl)cc(C(C)C)c2-n2cc(C)nn2)nn1
InChIInChI=1S/C23H23Cl2FN6/c1-13(2)19-10-17(24)9-16(23(19)32-12-15(4)28-30-32)5-6-18-21(8-7-20(25)22(18)26)31-11-14(3)27-29-31/h7-13H,5-6H2,1-4H3
InChIKeySYXRJXXCVVOXQY-UHFFFAOYSA-N
XLogP5.82
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The IUPAC name of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole (CID 135200495) is 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole.
What is the SMILES notation for 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The canonical SMILES for 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole is Cc1cn(-c2ccc(Cl)c(F)c2CCc2cc(Cl)cc(C(C)C)c2-n2cc(C)nn2)nn1.
What is the InChIKey of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The InChIKey is SYXRJXXCVVOXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6/c1-13(2)19-10-17(24)9-16(23(19)32-12-15(4)28-30-32)5-6-18-21(8-7-20(25)22(18)26)31-11-14(3)27-29-31/h7-13H,5-6H2,1-4H3.
What are the key properties of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole?
1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole has a molecular weight of 473.38 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]ethyl]-6-propan-2-ylphenyl]-4-methyltriazole is sourced from PubChem (CID 135200495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).