4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C21H25N3OS2 — CID 2534578

IUPAC4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1
InChIInChI=1S/C21H25N3OS2/c1-25-18-10-5-7-16(13-18)15-27-21-23-22-20(14-19-11-6-12-26-19)24(21)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3
InChIKeyXTZKTOZHTJRGQG-UHFFFAOYSA-N
MW399.59 g/mol
LogP5.74
Rot. Bonds7

About 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 2534578) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID2534578
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC Name4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1
InChIInChI=1S/C21H25N3OS2/c1-25-18-10-5-7-16(13-18)15-27-21-23-22-20(14-19-11-6-12-26-19)24(21)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3
InChIKeyXTZKTOZHTJRGQG-UHFFFAOYSA-N
XLogP5.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-{3-[(4-methylbenzyl)oxy]-2-thienyl}-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482498
3-[3-(benzyloxy)-2-thienyl]-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482499
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
1-(2,5-Dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2480666
1-[2-[2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 2534555
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
3-[(4-Methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
CID 134812603
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
CID 2820690
2-[[5-(3-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3242703
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 44446040
3-Benzylsulfanyl-4-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole
CID 44446017
4-Benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
CID 149467336

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 2534578) is 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is COc1cccc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1.
What is the InChIKey of 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is XTZKTOZHTJRGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-25-18-10-5-7-16(13-18)15-27-21-23-22-20(14-19-11-6-12-26-19)24(21)17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3.
What are the key properties of 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 399.59 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2534578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).