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

C24H23N3O2S — CID 42798487

IUPAC3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccccc3OC)n2-c2ccccc2C)cc1
InChIInChI=1S/C24H23N3O2S/c1-17-8-4-6-10-21(17)27-23(20-9-5-7-11-22(20)29-3)25-26-24(27)30-16-18-12-14-19(28-2)15-13-18/h4-15H,16H2,1-3H3
InChIKeyLWFYTUDDBDSVBM-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.55
Rot. Bonds7

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

3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 42798487) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID42798487
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccccc3OC)n2-c2ccccc2C)cc1
InChIInChI=1S/C24H23N3O2S/c1-17-8-4-6-10-21(17)27-23(20-9-5-7-11-22(20)29-3)25-26-24(27)30-16-18-12-14-19(28-2)15-13-18/h4-15H,16H2,1-3H3
InChIKeyLWFYTUDDBDSVBM-UHFFFAOYSA-N
XLogP5.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467
6-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55478965
2-[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
CID 864382
3-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24558171

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 42798487) is 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is COc1ccc(CSc2nnc(-c3ccccc3OC)n2-c2ccccc2C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is LWFYTUDDBDSVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-17-8-4-6-10-21(17)27-23(20-9-5-7-11-22(20)29-3)25-26-24(27)30-16-18-12-14-19(28-2)15-13-18/h4-15H,16H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 417.53 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42798487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).