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

C19H20ClN3OS — CID 17304972

IUPAC3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(COc2ccccc2Cl)nnc1SCc1ccccc1C
InChIInChI=1S/C19H20ClN3OS/c1-3-23-18(12-24-17-11-7-6-10-16(17)20)21-22-19(23)25-13-15-9-5-4-8-14(15)2/h4-11H,3,12-13H2,1-2H3
InChIKeyAASAENCTRRBBLE-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.13
Rot. Bonds7

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

3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17304972) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17304972
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(COc2ccccc2Cl)nnc1SCc1ccccc1C
InChIInChI=1S/C19H20ClN3OS/c1-3-23-18(12-24-17-11-7-6-10-16(17)20)21-22-19(23)25-13-15-9-5-4-8-14(15)2/h4-11H,3,12-13H2,1-2H3
InChIKeyAASAENCTRRBBLE-UHFFFAOYSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
4-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19631960
3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632697
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773
3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19631947
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 17304972) is 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(COc2ccccc2Cl)nnc1SCc1ccccc1C.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is AASAENCTRRBBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-3-23-18(12-24-17-11-7-6-10-16(17)20)21-22-19(23)25-13-15-9-5-4-8-14(15)2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 373.91 g/mol, XLogP of 5.13, 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-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).