5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

C27H34Cl2FN3 — CID 21463633

IUPAC5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(Cl)c1
InChIInChI=1S/C27H34Cl2FN3/c1-3-4-5-6-7-8-9-10-11-12-14-20-17-18-21(23(29)19-20)27-31-26(32-33(27)2)25-22(28)15-13-16-24(25)30/h13,15-19H,3-12,14H2,1-2H3
InChIKeyFRCZTVAIOSUDHA-UHFFFAOYSA-N
MW490.49 g/mol
LogP9.06
Rot. Bonds13

About 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 21463633) has the molecular formula C27H34Cl2FN3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID21463633
Molecular FormulaC27H34Cl2FN3
Molecular Weight490.49 g/mol
Exact Mass489.21
IUPAC Name5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(Cl)c1
InChIInChI=1S/C27H34Cl2FN3/c1-3-4-5-6-7-8-9-10-11-12-14-20-17-18-21(23(29)19-20)27-31-26(32-33(27)2)25-22(28)15-13-16-24(25)30/h13,15-19H,3-12,14H2,1-2H3
InChIKeyFRCZTVAIOSUDHA-UHFFFAOYSA-N
XLogP9.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 21463633) is 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is CCCCCCCCCCCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is FRCZTVAIOSUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN3/c1-3-4-5-6-7-8-9-10-11-12-14-20-17-18-21(23(29)19-20)27-31-26(32-33(27)2)25-22(28)15-13-16-24(25)30/h13,15-19H,3-12,14H2,1-2H3.
What are the key properties of 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 490.49 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 21463633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).