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

C22H21N3S — CID 126103612

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C22H21N3S/c1-2-15-25-21(18-10-4-3-5-11-18)23-24-22(25)26-16-19-13-8-12-17-9-6-7-14-20(17)19/h3-14H,2,15-16H2,1H3
InChIKeyLUWRPAKKOWEKMV-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.80
Rot. Bonds6

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

3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole (PubChem CID 126103612) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
PubChem CID126103612
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C22H21N3S/c1-2-15-25-21(18-10-4-3-5-11-18)23-24-22(25)26-16-19-13-8-12-17-9-6-7-14-20(17)19/h3-14H,2,15-16H2,1H3
InChIKeyLUWRPAKKOWEKMV-UHFFFAOYSA-N
XLogP5.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 17298621
4-[4-(2-methoxyethyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 33030387
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262992
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 27268275

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole (CID 126103612) is 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole is CCCn1c(SCc2cccc3ccccc23)nnc1-c1ccccc1.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole?
The InChIKey is LUWRPAKKOWEKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-2-15-25-21(18-10-4-3-5-11-18)23-24-22(25)26-16-19-13-8-12-17-9-6-7-14-20(17)19/h3-14H,2,15-16H2,1H3.
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole?
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole has a molecular weight of 359.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 126103612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).