3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

C23H21Cl2N3OS — CID 17302633

IUPAC3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C23H21Cl2N3OS/c1-28-22(10-5-13-29-21-12-11-18(24)14-20(21)25)26-27-23(28)30-15-17-8-4-7-16-6-2-3-9-19(16)17/h2-4,6-9,11-12,14H,5,10,13,15H2,1H3
InChIKeySQIOJYGMXXBJCT-UHFFFAOYSA-N
MW458.41 g/mol
LogP6.58
Rot. Bonds8

About 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 17302633) has the molecular formula C23H21Cl2N3OS and a molecular weight of 458.41 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID17302633
Molecular FormulaC23H21Cl2N3OS
Molecular Weight458.41 g/mol
Exact Mass457.08
IUPAC Name3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C23H21Cl2N3OS/c1-28-22(10-5-13-29-21-12-11-18(24)14-20(21)25)26-27-23(28)30-15-17-8-4-7-16-6-2-3-9-19(16)17/h2-4,6-9,11-12,14H,5,10,13,15H2,1H3
InChIKeySQIOJYGMXXBJCT-UHFFFAOYSA-N
XLogP6.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
CID 4286182
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17267084
3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17301935
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383736
N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5184891
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2980605
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17263604

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 17302633) is 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1cccc2ccccc12.
What is the InChIKey of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is SQIOJYGMXXBJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3OS/c1-28-22(10-5-13-29-21-12-11-18(24)14-20(21)25)26-27-23(28)30-15-17-8-4-7-16-6-2-3-9-19(16)17/h2-4,6-9,11-12,14H,5,10,13,15H2,1H3.
What are the key properties of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 458.41 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 17302633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).