3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

C21H18ClN3OS — CID 17301935

IUPAC3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1-c1nnc(SCc2cccc3ccccc23)n1C
InChIInChI=1S/C21H18ClN3OS/c1-25-20(18-12-16(22)10-11-19(18)26-2)23-24-21(25)27-13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12H,13H2,1-2H3
InChIKeyTWQUIQJMHSDCJC-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.59
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 17301935) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID17301935
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1-c1nnc(SCc2cccc3ccccc23)n1C
InChIInChI=1S/C21H18ClN3OS/c1-25-20(18-12-16(22)10-11-19(18)26-2)23-24-21(25)27-13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12H,13H2,1-2H3
InChIKeyTWQUIQJMHSDCJC-UHFFFAOYSA-N
XLogP5.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19731515
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 4819798
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3989614
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19731542
6-chloro-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 4858868

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 17301935) is 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is COc1ccc(Cl)cc1-c1nnc(SCc2cccc3ccccc23)n1C.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is TWQUIQJMHSDCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-25-20(18-12-16(22)10-11-19(18)26-2)23-24-21(25)27-13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12H,13H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 395.92 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 17301935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).