3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole

C24H21Cl2N3OS — CID 3268580

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C24H21Cl2N3OS/c1-3-30-19-12-10-18(11-13-19)29-23(17-7-4-6-16(2)14-17)27-28-24(29)31-15-20-21(25)8-5-9-22(20)26/h4-14H,3,15H2,1-2H3
InChIKeyFGKNMEYFMQHWCD-UHFFFAOYSA-N
MW470.43 g/mol
LogP7.24
Rot. Bonds7

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 3268580) has the molecular formula C24H21Cl2N3OS and a molecular weight of 470.43 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID3268580
Molecular FormulaC24H21Cl2N3OS
Molecular Weight470.43 g/mol
Exact Mass469.08
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C24H21Cl2N3OS/c1-3-30-19-12-10-18(11-13-19)29-23(17-7-4-6-16(2)14-17)27-28-24(29)31-15-20-21(25)8-5-9-22(20)26/h4-14H,3,15H2,1-2H3
InChIKeyFGKNMEYFMQHWCD-UHFFFAOYSA-N
XLogP7.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2060106
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16509729
3-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 52734058
2-tert-butyl-5-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 39060372
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19732250
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
1-(3,4-dihydroxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1395706
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole (CID 3268580) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole is CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is FGKNMEYFMQHWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3OS/c1-3-30-19-12-10-18(11-13-19)29-23(17-7-4-6-16(2)14-17)27-28-24(29)31-15-20-21(25)8-5-9-22(20)26/h4-14H,3,15H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 470.43 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 3268580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).