3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole

C19H21N3O2S — CID 1248845

IUPAC3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14-7-9-15(10-8-14)22-18(17-6-4-12-24-17)20-21-19(22)25-13-16-5-2-3-11-23-16/h4,6-10,12,16H,2-3,5,11,13H2,1H3/t16-/m0/s1
InChIKeyGJKGCXZEAOSWEI-INIZCTEOSA-N
MW355.46 g/mol
LogP4.50
Rot. Bonds5

About 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole

3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 1248845) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID1248845
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14-7-9-15(10-8-14)22-18(17-6-4-12-24-17)20-21-19(22)25-13-16-5-2-3-11-23-16/h4,6-10,12,16H,2-3,5,11,13H2,1H3/t16-/m0/s1
InChIKeyGJKGCXZEAOSWEI-INIZCTEOSA-N
XLogP4.50
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84603570
4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 2039668
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23971281

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (CID 1248845) is 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is Cc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2ccco2)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is GJKGCXZEAOSWEI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-7-9-15(10-8-14)22-18(17-6-4-12-24-17)20-21-19(22)25-13-16-5-2-3-11-23-16/h4,6-10,12,16H,2-3,5,11,13H2,1H3/t16-/m0/s1.
What are the key properties of 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 355.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1248845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).