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

C27H35ClFN3 — CID 139650045

IUPAC3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)cc1
InChIInChI=1S/C27H35ClFN3/c1-3-4-5-6-7-8-9-10-11-12-14-21-17-19-22(20-18-21)27-30-26(31-32(27)2)25-23(28)15-13-16-24(25)29/h13,15-20H,3-12,14H2,1-2H3
InChIKeyMWRFZWBRONTZSX-UHFFFAOYSA-N
MW456.05 g/mol
LogP8.40
Rot. Bonds13

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

3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole (PubChem CID 139650045) has the molecular formula C27H35ClFN3 and a molecular weight of 456.05 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole
PubChem CID139650045
Molecular FormulaC27H35ClFN3
Molecular Weight456.05 g/mol
Exact Mass455.25
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)cc1
InChIInChI=1S/C27H35ClFN3/c1-3-4-5-6-7-8-9-10-11-12-14-21-17-19-22(20-18-21)27-30-26(31-32(27)2)25-23(28)15-13-16-24(25)29/h13,15-20H,3-12,14H2,1-2H3
InChIKeyMWRFZWBRONTZSX-UHFFFAOYSA-N
XLogP8.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 58.40
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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Related Compounds

5-(2-chloro-4-dodecylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 21463633
5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 21463656
3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
CID 22065103
1-butyl-3-(2-chloro-6-fluorophenyl)-5-(3,4,5-trichlorothiophen-2-yl)-1,2,4-triazole
CID 18470038
5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 11749519
3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065127
2-fluoro-6-(4-heptylphenyl)pyridine
CID 18172851
5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 5154034
[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 142640449
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
5-[3-chloro-5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065158
5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
CID 22065210

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole (CID 139650045) is 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole is CCCCCCCCCCCCc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is MWRFZWBRONTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN3/c1-3-4-5-6-7-8-9-10-11-12-14-21-17-19-22(20-18-21)27-30-26(31-32(27)2)25-23(28)15-13-16-24(25)29/h13,15-20H,3-12,14H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 456.05 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 139650045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).