3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole

C22H18ClN3S — CID 126100704

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccccc2)c1
InChIInChI=1S/C22H18ClN3S/c1-16-6-5-9-20(14-16)26-21(18-7-3-2-4-8-18)24-25-22(26)27-15-17-10-12-19(23)13-11-17/h2-14H,15H2,1H3
InChIKeyDGEAIZSWTLGBEE-UHFFFAOYSA-N
MW391.93 g/mol
LogP6.19
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole (PubChem CID 126100704) has the molecular formula C22H18ClN3S and a molecular weight of 391.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
PubChem CID126100704
Molecular FormulaC22H18ClN3S
Molecular Weight391.93 g/mol
Exact Mass391.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccccc2)c1
InChIInChI=1S/C22H18ClN3S/c1-16-6-5-9-20(14-16)26-21(18-7-3-2-4-8-18)24-25-22(26)27-15-17-10-12-19(23)13-11-17/h2-14H,15H2,1H3
InChIKeyDGEAIZSWTLGBEE-UHFFFAOYSA-N
XLogP6.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.93
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126111937
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole (CID 126100704) is 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole is Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccccc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is DGEAIZSWTLGBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3S/c1-16-6-5-9-20(14-16)26-21(18-7-3-2-4-8-18)24-25-22(26)27-15-17-10-12-19(23)13-11-17/h2-14H,15H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 391.93 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 126100704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).