5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C19H19N5OS3 — CID 21380876

IUPAC5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(CSc3nnc(-c4cccs4)n3C3CCCCC3)n2)c1
InChIInChI=1S/C19H19N5OS3/c1-2-6-13(7-3-1)24-18(15-9-5-11-27-15)21-22-19(24)28-12-16-20-17(23-25-16)14-8-4-10-26-14/h4-5,8-11,13H,1-3,6-7,12H2
InChIKeyNESCZGICUWFGIN-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.92
Rot. Bonds6

About 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 21380876) has the molecular formula C19H19N5OS3 and a molecular weight of 429.60 g/mol. Its IUPAC name is 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID21380876
Molecular FormulaC19H19N5OS3
Molecular Weight429.60 g/mol
Exact Mass429.08
IUPAC Name5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(CSc3nnc(-c4cccs4)n3C3CCCCC3)n2)c1
InChIInChI=1S/C19H19N5OS3/c1-2-6-13(7-3-1)24-18(15-9-5-11-27-15)21-22-19(24)28-12-16-20-17(23-25-16)14-8-4-10-26-14/h4-5,8-11,13H,1-3,6-7,12H2
InChIKeyNESCZGICUWFGIN-UHFFFAOYSA-N
XLogP5.92
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 21380879
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
4-cyclopropyl-3-thiophen-2-yl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7649306
4-propan-2-yl-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 63089919
3-(4-chlorophenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007733
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171310
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 7649343
5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 67070949
2-benzyl-4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38874373
5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51173934

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 21380876) is 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is c1csc(-c2noc(CSc3nnc(-c4cccs4)n3C3CCCCC3)n2)c1.
What is the InChIKey of 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is NESCZGICUWFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS3/c1-2-6-13(7-3-1)24-18(15-9-5-11-27-15)21-22-19(24)28-12-16-20-17(23-25-16)14-8-4-10-26-14/h4-5,8-11,13H,1-3,6-7,12H2.
What are the key properties of 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 429.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 21380876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).