3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

C29H26ClN3S — CID 3952252

IUPAC3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3S/c1-29(2,3)23-13-11-21(12-14-23)27-31-32-28(33(27)25-17-15-24(30)16-18-25)34-19-22-9-6-8-20-7-4-5-10-26(20)22/h4-18H,19H2,1-3H3
InChIKeyHIPJGAHRTNSUTJ-UHFFFAOYSA-N
MW484.07 g/mol
LogP8.33
Rot. Bonds5

About 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 3952252) has the molecular formula C29H26ClN3S and a molecular weight of 484.07 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID3952252
Molecular FormulaC29H26ClN3S
Molecular Weight484.07 g/mol
Exact Mass483.15
IUPAC Name3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3S/c1-29(2,3)23-13-11-21(12-14-23)27-31-32-28(33(27)25-17-15-24(30)16-18-25)34-19-22-9-6-8-20-7-4-5-10-26(20)22/h4-18H,19H2,1-3H3
InChIKeyHIPJGAHRTNSUTJ-UHFFFAOYSA-N
XLogP8.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 37088954
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4663466

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 3952252) is 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is HIPJGAHRTNSUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3S/c1-29(2,3)23-13-11-21(12-14-23)27-31-32-28(33(27)25-17-15-24(30)16-18-25)34-19-22-9-6-8-20-7-4-5-10-26(20)22/h4-18H,19H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 484.07 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3952252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).