4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole

C12H17N3S — CID 115394535

IUPAC4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole
SMILESCc1cc(-c2nncn2C(C)(C)C)sc1C
InChIInChI=1S/C12H17N3S/c1-8-6-10(16-9(8)2)11-14-13-7-15(11)12(3,4)5/h6-7H,1-5H3
InChIKeyWZKMAGFJGCTZNE-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.38
Rot. Bonds1

About 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole

4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole (PubChem CID 115394535) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole
PubChem CID115394535
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole
SMILESCc1cc(-c2nncn2C(C)(C)C)sc1C
InChIInChI=1S/C12H17N3S/c1-8-6-10(16-9(8)2)11-14-13-7-15(11)12(3,4)5/h6-7H,1-5H3
InChIKeyWZKMAGFJGCTZNE-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 113301219
4-tert-butyl-3-(2,4-dimethylphenyl)-1,2,4-triazole
CID 113301166
4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole
CID 115394372
4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
CID 115394609
4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
CID 115394494
3-(4-tert-butyl-1,2,4-triazol-3-yl)-5-fluoropyridine
CID 104786808
2-[3-(4,5-dimethylthiophen-2-yl)phenyl]-1,3,4-oxadiazole
CID 90289831
5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one
CID 136812988
7-chloro-3-(4,5-dimethylthiophen-2-yl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428590
5-tert-butyl-2,3-dimethylthiophene
CID 59772802
4-(4,5-dimethylthiophen-2-yl)-2-fluoropyridine
CID 58095055
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole (CID 115394535) is 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole is Cc1cc(-c2nncn2C(C)(C)C)sc1C.
What is the InChIKey of 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole?
The InChIKey is WZKMAGFJGCTZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-8-6-10(16-9(8)2)11-14-13-7-15(11)12(3,4)5/h6-7H,1-5H3.
What are the key properties of 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole?
4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole has a molecular weight of 235.36 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115394535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).