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

C23H27N3O2S — CID 2039668

IUPAC4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-27-20-13-11-19(12-14-20)26-22(18-9-7-17(2)8-10-18)24-25-23(26)29-16-21-6-4-5-15-28-21/h7-14,21H,3-6,15-16H2,1-2H3/t21-/m1/s1
InChIKeyDTCPYCBHUYBKBK-OAQYLSRUSA-N
MW409.56 g/mol
LogP5.30
Rot. Bonds7

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

4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 2039668) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID2039668
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-27-20-13-11-19(12-14-20)26-22(18-9-7-17(2)8-10-18)24-25-23(26)29-16-21-6-4-5-15-28-21/h7-14,21H,3-6,15-16H2,1-2H3/t21-/m1/s1
InChIKeyDTCPYCBHUYBKBK-OAQYLSRUSA-N
XLogP5.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole with MolForge

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Related Compounds

3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23971281
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (CID 2039668) is 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is CCOc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is DTCPYCBHUYBKBK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-27-20-13-11-19(12-14-20)26-22(18-9-7-17(2)8-10-18)24-25-23(26)29-16-21-6-4-5-15-28-21/h7-14,21H,3-6,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 409.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2039668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).