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

C15H17N5S3 — CID 133494786

IUPAC3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
SMILESC=CCn1c(Sc2nc(C(C)(C)C)ns2)nnc1-c1cccs1
InChIInChI=1S/C15H17N5S3/c1-5-8-20-11(10-7-6-9-21-10)17-18-13(20)22-14-16-12(19-23-14)15(2,3)4/h5-7,9H,1,8H2,2-4H3
InChIKeyIQYIGYCEMBIUSK-UHFFFAOYSA-N
MW363.54 g/mol
LogP4.49
Rot. Bonds5

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

3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole (PubChem CID 133494786) has the molecular formula C15H17N5S3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
PubChem CID133494786
Molecular FormulaC15H17N5S3
Molecular Weight363.54 g/mol
Exact Mass363.06
IUPAC Name3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
SMILESC=CCn1c(Sc2nc(C(C)(C)C)ns2)nnc1-c1cccs1
InChIInChI=1S/C15H17N5S3/c1-5-8-20-11(10-7-6-9-21-10)17-18-13(20)22-14-16-12(19-23-14)15(2,3)4/h5-7,9H,1,8H2,2-4H3
InChIKeyIQYIGYCEMBIUSK-UHFFFAOYSA-N
XLogP4.49
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133494799
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492975
N,N-dimethyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-amine
CID 99842213
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
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1192946
methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725551
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
5-bromo-4-tert-butyl-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 18708184
ethyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725552
N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 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) is 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole is C=CCn1c(Sc2nc(C(C)(C)C)ns2)nnc1-c1cccs1.
What is the InChIKey of 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole?
The InChIKey is IQYIGYCEMBIUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S3/c1-5-8-20-11(10-7-6-9-21-10)17-18-13(20)22-14-16-12(19-23-14)15(2,3)4/h5-7,9H,1,8H2,2-4H3.
What are the key properties of 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole?
3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole has a molecular weight of 363.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 133494786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).