3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C18H18ClN3OS — CID 19728139

IUPAC3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H18ClN3OS/c1-3-22-17(15-9-4-5-10-16(15)19)20-21-18(22)24-12-13-7-6-8-14(11-13)23-2/h4-11H,3,12H2,1-2H3
InChIKeyXNIUOMHSTGBTHQ-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.92
Rot. Bonds6

About 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19728139) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19728139
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H18ClN3OS/c1-3-22-17(15-9-4-5-10-16(15)19)20-21-18(22)24-12-13-7-6-8-14(11-13)23-2/h4-11H,3,12H2,1-2H3
InChIKeyXNIUOMHSTGBTHQ-UHFFFAOYSA-N
XLogP4.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
CID 2768227
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634245
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19641506
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 19728139) is 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(OC)c2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is XNIUOMHSTGBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-3-22-17(15-9-4-5-10-16(15)19)20-21-18(22)24-12-13-7-6-8-14(11-13)23-2/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 359.88 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19728139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).