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

C24H23N3S — CID 42798544

IUPAC3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3ccccc3C)n2-c2ccccc2C)cc1
InChIInChI=1S/C24H23N3S/c1-17-12-14-20(15-13-17)16-28-24-26-25-23(21-10-6-4-8-18(21)2)27(24)22-11-7-5-9-19(22)3/h4-15H,16H2,1-3H3
InChIKeyIZLJFRFAPFAVJG-UHFFFAOYSA-N
MW385.54 g/mol
LogP6.15
Rot. Bonds5

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

3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 42798544) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID42798544
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3ccccc3C)n2-c2ccccc2C)cc1
InChIInChI=1S/C24H23N3S/c1-17-12-14-20(15-13-17)16-28-24-26-25-23(21-10-6-4-8-18(21)2)27(24)22-11-7-5-9-19(22)3/h4-15H,16H2,1-3H3
InChIKeyIZLJFRFAPFAVJG-UHFFFAOYSA-N
XLogP6.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 2402293
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 936287
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(2-chlorophenyl)-4-(2-methylphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole
CID 42798923

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 42798544) is 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3ccccc3C)n2-c2ccccc2C)cc1.
What is the InChIKey of 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IZLJFRFAPFAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3S/c1-17-12-14-20(15-13-17)16-28-24-26-25-23(21-10-6-4-8-18(21)2)27(24)22-11-7-5-9-19(22)3/h4-15H,16H2,1-3H3.
What are the key properties of 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 385.54 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 42798544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).