3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

C26H21N3S — CID 3838840

IUPAC3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C26H21N3S/c1-19-14-16-21(17-15-19)25-27-28-26(29(25)23-11-3-2-4-12-23)30-18-22-10-7-9-20-8-5-6-13-24(20)22/h2-17H,18H2,1H3
InChIKeyUYNDBJQJRYCDIX-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.69
Rot. Bonds5

About 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 3838840) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID3838840
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C26H21N3S/c1-19-14-16-21(17-15-19)25-27-28-26(29(25)23-11-3-2-4-12-23)30-18-22-10-7-9-20-8-5-6-13-24(20)22/h2-17H,18H2,1H3
InChIKeyUYNDBJQJRYCDIX-UHFFFAOYSA-N
XLogP6.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3952252
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
CID 866235
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 155815431
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (CID 3838840) is 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is Cc1ccc(-c2nnc(SCc3cccc4ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is UYNDBJQJRYCDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-19-14-16-21(17-15-19)25-27-28-26(29(25)23-11-3-2-4-12-23)30-18-22-10-7-9-20-8-5-6-13-24(20)22/h2-17H,18H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 407.54 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3838840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).