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

C17H16ClN3S — CID 4823521

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(C)nnc2SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3S/c1-12-4-3-5-16(10-12)21-13(2)19-20-17(21)22-11-14-6-8-15(18)9-7-14/h3-10H,11H2,1-2H3
InChIKeyLUDGMERLMKFMST-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.83
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 4823521) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID4823521
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(C)nnc2SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3S/c1-12-4-3-5-16(10-12)21-13(2)19-20-17(21)22-11-14-6-8-15(18)9-7-14/h3-10H,11H2,1-2H3
InChIKeyLUDGMERLMKFMST-UHFFFAOYSA-N
XLogP4.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.83
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-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 9458418
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126111937

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole (CID 4823521) is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(C)nnc2SCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is LUDGMERLMKFMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-12-4-3-5-16(10-12)21-13(2)19-20-17(21)22-11-14-6-8-15(18)9-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 4823521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).