3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C20H20ClN3OS — CID 7360289

IUPAC3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c1
InChIInChI=1S/C20H20ClN3OS/c1-14-5-4-6-15(11-14)13-26-20-23-22-19(24(20)16-9-10-16)12-25-18-8-3-2-7-17(18)21/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyWYWIGUHCQGTWNP-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.45
Rot. Bonds7

About 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 7360289) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID7360289
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c1
InChIInChI=1S/C20H20ClN3OS/c1-14-5-4-6-15(11-14)13-26-20-23-22-19(24(20)16-9-10-16)12-25-18-8-3-2-7-17(18)21/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyWYWIGUHCQGTWNP-UHFFFAOYSA-N
XLogP5.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7755003
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 24593644
5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558193
2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 38867314
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 7755001
N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 16511618
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 112776415
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7755114
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4665228
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 3942108
N-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7755029

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 7360289) is 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is WYWIGUHCQGTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-14-5-4-6-15(11-14)13-26-20-23-22-19(24(20)16-9-10-16)12-25-18-8-3-2-7-17(18)21/h2-8,11,16H,9-10,12-13H2,1H3.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 385.92 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7360289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).