3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole

C18H21N5S2 — CID 133494799

IUPAC3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
SMILESC=CCn1c(Sc2nc(C(C)(C)C)ns2)nnc1-c1ccccc1C
InChIInChI=1S/C18H21N5S2/c1-6-11-23-14(13-10-8-7-9-12(13)2)20-21-16(23)24-17-19-15(22-25-17)18(3,4)5/h6-10H,1,11H2,2-5H3
InChIKeyXWGHSSYXOFSFRS-UHFFFAOYSA-N
MW371.54 g/mol
LogP4.74
Rot. Bonds5

About 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole

3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole (PubChem CID 133494799) has the molecular formula C18H21N5S2 and a molecular weight of 371.54 g/mol. Its IUPAC name is 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
PubChem CID133494799
Molecular FormulaC18H21N5S2
Molecular Weight371.54 g/mol
Exact Mass371.12
IUPAC Name3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
SMILESC=CCn1c(Sc2nc(C(C)(C)C)ns2)nnc1-c1ccccc1C
InChIInChI=1S/C18H21N5S2/c1-6-11-23-14(13-10-8-7-9-12(13)2)20-21-16(23)24-17-19-15(22-25-17)18(3,4)5/h6-10H,1,11H2,2-5H3
InChIKeyXWGHSSYXOFSFRS-UHFFFAOYSA-N
XLogP4.74
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133494786
2-(2-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729931
3-cyclopropyl-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133427571
3-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755
2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729933
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
1-(4-bromophenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4233609
N-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19723684
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3164823
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17262434
N-(4-acetylphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729922

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole (CID 133494799) is 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole is C=CCn1c(Sc2nc(C(C)(C)C)ns2)nnc1-c1ccccc1C.
What is the InChIKey of 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
The InChIKey is XWGHSSYXOFSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S2/c1-6-11-23-14(13-10-8-7-9-12(13)2)20-21-16(23)24-17-19-15(22-25-17)18(3,4)5/h6-10H,1,11H2,2-5H3.
What are the key properties of 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole has a molecular weight of 371.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 133494799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).