3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole

C19H18Cl3N3OS — CID 4286182

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl3N3OS/c1-25-18(3-2-10-26-17-9-8-15(21)11-16(17)22)23-24-19(25)27-12-13-4-6-14(20)7-5-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeyPYXJNXHKHKDWJG-UHFFFAOYSA-N
MW442.80 g/mol
LogP6.08
Rot. Bonds8

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

3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole (PubChem CID 4286182) has the molecular formula C19H18Cl3N3OS and a molecular weight of 442.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
PubChem CID4286182
Molecular FormulaC19H18Cl3N3OS
Molecular Weight442.80 g/mol
Exact Mass441.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl3N3OS/c1-25-18(3-2-10-26-17-9-8-15(21)11-16(17)22)23-24-19(25)27-12-13-4-6-14(20)7-5-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeyPYXJNXHKHKDWJG-UHFFFAOYSA-N
XLogP6.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 56.08
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-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383736
4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17267084
N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5184891
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
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]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765
2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17302634
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
methyl 2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302636

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole (CID 4286182) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole?
The InChIKey is PYXJNXHKHKDWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3OS/c1-25-18(3-2-10-26-17-9-8-15(21)11-16(17)22)23-24-19(25)27-12-13-4-6-14(20)7-5-13/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole has a molecular weight of 442.80 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 4286182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).