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

C23H20ClN3S — CID 42799338

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccccc3Cl)n2-c2cccc(C)c2)c1
InChIInChI=1S/C23H20ClN3S/c1-16-7-5-10-18(13-16)22-25-26-23(27(22)20-11-6-8-17(2)14-20)28-15-19-9-3-4-12-21(19)24/h3-14H,15H2,1-2H3
InChIKeyOYKAWDHDXFFRTG-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.50
Rot. Bonds5

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

3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole (PubChem CID 42799338) has the molecular formula C23H20ClN3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
PubChem CID42799338
Molecular FormulaC23H20ClN3S
Molecular Weight405.95 g/mol
Exact Mass405.11
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccccc3Cl)n2-c2cccc(C)c2)c1
InChIInChI=1S/C23H20ClN3S/c1-16-7-5-10-18(13-16)22-25-26-23(27(22)20-11-6-8-17(2)14-20)28-15-19-9-3-4-12-21(19)24/h3-14H,15H2,1-2H3
InChIKeyOYKAWDHDXFFRTG-UHFFFAOYSA-N
XLogP6.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126111937
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole (CID 42799338) is 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCc3ccccc3Cl)n2-c2cccc(C)c2)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole?
The InChIKey is OYKAWDHDXFFRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3S/c1-16-7-5-10-18(13-16)22-25-26-23(27(22)20-11-6-8-17(2)14-20)28-15-19-9-3-4-12-21(19)24/h3-14H,15H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole has a molecular weight of 405.95 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).