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

C24H25Cl2FN6 — CID 134535370

IUPAC1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)c(F)c2C(C)Cc2cc(Cl)cc(C(C)C)c2-n2cc(C)nn2)nn1
InChIInChI=1S/C24H25Cl2FN6/c1-13(2)19-10-18(25)9-17(24(19)33-12-16(5)29-31-33)8-14(3)22-21(7-6-20(26)23(22)27)32-11-15(4)28-30-32/h6-7,9-14H,8H2,1-5H3
InChIKeyINGGXMBLHGBXPA-UHFFFAOYSA-N
MW487.41 g/mol
LogP6.38
Rot. Bonds6

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

1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole (PubChem CID 134535370) has the molecular formula C24H25Cl2FN6 and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
PubChem CID134535370
Molecular FormulaC24H25Cl2FN6
Molecular Weight487.41 g/mol
Exact Mass486.15
IUPAC Name1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)c(F)c2C(C)Cc2cc(Cl)cc(C(C)C)c2-n2cc(C)nn2)nn1
InChIInChI=1S/C24H25Cl2FN6/c1-13(2)19-10-18(25)9-17(24(19)33-12-16(5)29-31-33)8-14(3)22-21(7-6-20(26)23(22)27)32-11-15(4)28-30-32/h6-7,9-14H,8H2,1-5H3
InChIKeyINGGXMBLHGBXPA-UHFFFAOYSA-N
XLogP6.38
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.38
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]propyl]-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]propyl]-6-propan-2-ylphenyl]-4-methyltriazole (CID 134535370) is 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-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]propyl]-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]propyl]-6-propan-2-ylphenyl]-4-methyltriazole is Cc1cn(-c2ccc(Cl)c(F)c2C(C)Cc2cc(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]propyl]-6-propan-2-ylphenyl]-4-methyltriazole?
The InChIKey is INGGXMBLHGBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN6/c1-13(2)19-10-18(25)9-17(24(19)33-12-16(5)29-31-33)8-14(3)22-21(7-6-20(26)23(22)27)32-11-15(4)28-30-32/h6-7,9-14H,8H2,1-5H3.
What are the key properties of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole?
1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]propyl]-6-propan-2-ylphenyl]-4-methyltriazole has a molecular weight of 487.41 g/mol, XLogP of 6.38, 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]propyl]-6-propan-2-ylphenyl]-4-methyltriazole is sourced from PubChem (CID 134535370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).