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

C23H19Cl2N3OS — CID 3896541

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19Cl2N3OS/c1-15-3-9-19(10-4-15)28-22(16-6-11-20(29-2)12-7-16)26-27-23(28)30-14-17-5-8-18(24)13-21(17)25/h3-13H,14H2,1-2H3
InChIKeyPKBAIXRDPCBUFF-UHFFFAOYSA-N
MW456.40 g/mol
LogP6.85
Rot. Bonds6

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 3896541) has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.40 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID3896541
Molecular FormulaC23H19Cl2N3OS
Molecular Weight456.40 g/mol
Exact Mass455.06
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19Cl2N3OS/c1-15-3-9-19(10-4-15)28-22(16-6-11-20(29-2)12-7-16)26-27-23(28)30-14-17-5-8-18(24)13-21(17)25/h3-13H,14H2,1-2H3
InChIKeyPKBAIXRDPCBUFF-UHFFFAOYSA-N
XLogP6.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
1-[3-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2434119
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799351
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 3896541) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is PKBAIXRDPCBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS/c1-15-3-9-19(10-4-15)28-22(16-6-11-20(29-2)12-7-16)26-27-23(28)30-14-17-5-8-18(24)13-21(17)25/h3-13H,14H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 456.40 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 3896541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).