3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole

C19H21N3OS — CID 24718777

IUPAC3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3)nnc2C(C)C)cc1
InChIInChI=1S/C19H21N3OS/c1-14(2)18-20-21-19(24-13-15-7-5-4-6-8-15)22(18)16-9-11-17(23-3)12-10-16/h4-12,14H,13H2,1-3H3
InChIKeyQTKHBORRFUEYHY-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.69
Rot. Bonds6

About 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole

3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 24718777) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID24718777
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3)nnc2C(C)C)cc1
InChIInChI=1S/C19H21N3OS/c1-14(2)18-20-21-19(24-13-15-7-5-4-6-8-15)22(18)16-9-11-17(23-3)12-10-16/h4-12,14H,13H2,1-3H3
InChIKeyQTKHBORRFUEYHY-UHFFFAOYSA-N
XLogP4.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-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-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
CID 162670987
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
CID 162655469
(R)-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-phenylmethanol
CID 1238928
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole (CID 24718777) is 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole is COc1ccc(-n2c(SCc3ccccc3)nnc2C(C)C)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is QTKHBORRFUEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14(2)18-20-21-19(24-13-15-7-5-4-6-8-15)22(18)16-9-11-17(23-3)12-10-16/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 339.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 24718777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).