3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole

C20H21Cl2N3OS — CID 19732833

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
SMILESCC(C)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)cc1
InChIInChI=1S/C20H21Cl2N3OS/c1-13(2)11-26-15-9-7-14(8-10-15)19-23-24-20(25(19)3)27-12-16-17(21)5-4-6-18(16)22/h4-10,13H,11-12H2,1-3H3
InChIKeyDNLSAMZTNSEHND-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.12
Rot. Bonds7

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole (PubChem CID 19732833) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
PubChem CID19732833
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
SMILESCC(C)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)cc1
InChIInChI=1S/C20H21Cl2N3OS/c1-13(2)11-26-15-9-7-14(8-10-15)19-23-24-20(25(19)3)27-12-16-17(21)5-4-6-18(16)22/h4-10,13H,11-12H2,1-3H3
InChIKeyDNLSAMZTNSEHND-UHFFFAOYSA-N
XLogP6.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729080
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19732250
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17265432
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 7016215
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 17302257
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
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-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole (CID 19732833) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole is CC(C)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
The InChIKey is DNLSAMZTNSEHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-13(2)11-26-15-9-7-14(8-10-15)19-23-24-20(25(19)3)27-12-16-17(21)5-4-6-18(16)22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole has a molecular weight of 422.38 g/mol, XLogP of 6.12, 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-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 19732833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).