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

C20H21N5OS2 — CID 8935122

IUPAC5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3ccsc3)no2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21N5OS2/c1-20(2,3)15-7-5-13(6-8-15)18-22-23-19(25(18)4)28-12-16-21-17(24-26-16)14-9-10-27-11-14/h5-11H,12H2,1-4H3
InChIKeyVVEHQJCOZWMALO-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.18
Rot. Bonds5

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

5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 8935122) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID8935122
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3ccsc3)no2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21N5OS2/c1-20(2,3)15-7-5-13(6-8-15)18-22-23-19(25(18)4)28-12-16-21-17(24-26-16)14-9-10-27-11-14/h5-11H,12H2,1-4H3
InChIKeyVVEHQJCOZWMALO-UHFFFAOYSA-N
XLogP5.18
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33345743
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 46618209
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-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 27382609
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
3-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901073
5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8888414

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 8935122) is 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is Cn1c(SCc2nc(-c3ccsc3)no2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is VVEHQJCOZWMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-20(2,3)15-7-5-13(6-8-15)18-22-23-19(25(18)4)28-12-16-21-17(24-26-16)14-9-10-27-11-14/h5-11H,12H2,1-4H3.
What are the key properties of 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 411.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 8935122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).