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

C22H18ClN3S — CID 7123542

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(SCc2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C22H18ClN3S/c1-16-8-5-6-13-20(16)21-24-25-22(26(21)19-11-3-2-4-12-19)27-15-17-9-7-10-18(23)14-17/h2-14H,15H2,1H3
InChIKeyRGMXISIZCDUMGV-UHFFFAOYSA-N
MW391.93 g/mol
LogP6.19
Rot. Bonds5

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

3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 7123542) has the molecular formula C22H18ClN3S and a molecular weight of 391.93 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
PubChem CID7123542
Molecular FormulaC22H18ClN3S
Molecular Weight391.93 g/mol
Exact Mass391.09
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(SCc2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C22H18ClN3S/c1-16-8-5-6-13-20(16)21-24-25-22(26(21)19-11-3-2-4-12-19)27-15-17-9-7-10-18(23)14-17/h2-14H,15H2,1H3
InChIKeyRGMXISIZCDUMGV-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

2-[5-[(3-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyrazine
CID 71449574
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazole
CID 126112402
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799377
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole (CID 7123542) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole is Cc1ccccc1-c1nnc(SCc2cccc(Cl)c2)n1-c1ccccc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is RGMXISIZCDUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3S/c1-16-8-5-6-13-20(16)21-24-25-22(26(21)19-11-3-2-4-12-19)27-15-17-9-7-10-18(23)14-17/h2-14H,15H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-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-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 7123542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).