3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole

C21H18ClN3S — CID 1304543

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccc3ccccc23)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3S/c1-25-20(13-17-9-5-8-16-7-2-3-11-19(16)17)23-24-21(25)26-14-15-6-4-10-18(22)12-15/h2-12H,13-14H2,1H3
InChIKeyHVTYAEQSMDPFAL-UHFFFAOYSA-N
MW379.92 g/mol
LogP5.50
Rot. Bonds5

About 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole (PubChem CID 1304543) has the molecular formula C21H18ClN3S and a molecular weight of 379.92 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
PubChem CID1304543
Molecular FormulaC21H18ClN3S
Molecular Weight379.92 g/mol
Exact Mass379.09
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccc3ccccc23)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3S/c1-25-20(13-17-9-5-8-16-7-2-3-11-19(16)17)23-24-21(25)26-14-15-6-4-10-18(22)12-15/h2-12H,13-14H2,1H3
InChIKeyHVTYAEQSMDPFAL-UHFFFAOYSA-N
XLogP5.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101845
1-[(3-chlorophenyl)methyl]naphthalene
CID 173131881
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
3-[(4-fluorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240691
3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17301935
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315462
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17380677
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
CID 2987174

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole (CID 1304543) is 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole is Cn1c(Cc2cccc3ccccc23)nnc1SCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The InChIKey is HVTYAEQSMDPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S/c1-25-20(13-17-9-5-8-16-7-2-3-11-19(16)17)23-24-21(25)26-14-15-6-4-10-18(22)12-15/h2-12H,13-14H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole has a molecular weight of 379.92 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 1304543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).