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

C22H20ClN3S — CID 21371378

IUPAC3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H20ClN3S/c1-3-26-21(17-12-11-15(2)20(23)13-17)24-25-22(26)27-14-18-9-6-8-16-7-4-5-10-19(16)18/h4-13H,3,14H2,1-2H3
InChIKeyQSBVWZOWMLTTCI-UHFFFAOYSA-N
MW393.94 g/mol
LogP6.37
Rot. Bonds5

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

3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 21371378) has the molecular formula C22H20ClN3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID21371378
Molecular FormulaC22H20ClN3S
Molecular Weight393.94 g/mol
Exact Mass393.11
IUPAC Name3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H20ClN3S/c1-3-26-21(17-12-11-15(2)20(23)13-17)24-25-22(26)27-14-18-9-6-8-16-7-4-5-10-19(16)18/h4-13H,3,14H2,1-2H3
InChIKeyQSBVWZOWMLTTCI-UHFFFAOYSA-N
XLogP6.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 21371423
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262992
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17299871
N-[3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708254
3-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19636912
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 21371378) is 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is QSBVWZOWMLTTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S/c1-3-26-21(17-12-11-15(2)20(23)13-17)24-25-22(26)27-14-18-9-6-8-16-7-4-5-10-19(16)18/h4-13H,3,14H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 393.94 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 21371378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).